TC-I 2000 - ≥99%(HPLC) , CAS No.1159996-20-9

CAS: 1159996-20-9 Cat. No.: T287244 분자식: C₂₃H₁₈F₄N₂O 분자량: 414.4 PubChem CID: 57326210

GRADE & PURITY ≥99%(HPLC)

Synonyms

N-(4-플루오로페닐)-3,4-디하이드로-1-[4-(트리플루오로메틸)페닐]-2(1H)-이소퀴놀리네카복사마이드 | N-(4-플루오로페닐)-1-(4-(트리플루오로메틸)페닐)-3,4-디하이드로이소퀴놀린-2(1H)-카복사마이드

Storage

20°C에서 보관

Shipped In

아이스 박스 + 아이스 패드

Specifications

동의어

N-(4-플루오로페닐)-3,4-디하이드로-1-[4-(트리플루오로메틸)페닐]-2(1H)-이소퀴놀리네카복사마이드 | N-(4-플루오로페닐)-1-(4-(트리플루오로메틸)페닐)-3,4-디하이드로이소퀴놀린-2(1H)-카복사마이드

사양 및 순도

≥99%(HPLC)

생화학 및 생리적 메커니즘

TRPM8 채널 차단제. RTRPM8 발현 CHO 세포에서 시실린에 의한 TRPM8 채널 활성화를 억제합니다(IC50= 53 nM).

보관 조건

20°C에서 보관

배송

아이스 박스 + 아이스 패드

순수함

≥99%(HPLC)

이름과 식별자

Pubchem Sid

528767365

정식 스마일

C1CN(C(C2=CC=CC=C21)C3=CC=C(C=C3)C(F)(F)F)C(=O)NC4=CC=C(C=C4)F

IUPAC Name

N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

InChIKey

ADCDUDFEGFKKQH-UHFFFAOYSA-N

INCHI

1S/C23H18F4N2O/c24-18-9-11-19(12-10-18)28-22(30)29-14-13-15-3-1-2-4-20(15)21(29)16-5-7-17(8-6-16)23(25,26)27/h1-12,21H,13-14H2,(H,28,30)

이성체 SMILES

C1CN(C(C2=CC=CC=C21)C3=CC=C(C=C3)C(F)(F)F)C(=O)NC4=CC=C(C=C4)F

PubChem CID

57326210

분자량

414.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Tetrahydroisoquinolines
      • Subclass 1-phenyltetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Tetrahydroisoquinolines
• Subclass: 1-phenyltetrahydroisoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-phenyltetrahydroisoquinolines
• Alternative Parents: Trifluoromethylbenzenes N-phenylureas Fluorobenzenes Aryl fluorides Ureas Tertiary amines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-phenyltetrahydroisoquinoline - Trifluoromethylbenzene - N-phenylurea - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Urea - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 1-phenyltetrahydroisoquinolines. These are compounds containing a phenyl group attached to the C1-atom of a tetrahydroisoquinoline moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Trpm8 Transient receptor potential cation channel subfamily M member 8 (889 Activities)

Discover Target: Trpm8

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 41.44, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 8.29, Max Conc. mM: 20
• 분자량: 414.400 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 414.136 Da
• Monoisotopic Mass: 414.136 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 582.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1