N-[6-chloro-2-(4-cyanophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

C25H19ClF3N3O3S — CID 59585974

IUPACN-[6-chloro-2-(4-cyanophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESN#Cc1ccc(S(=O)(=O)N2CCc3c(ccc(Cl)c3NC(=O)Cc3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C25H19ClF3N3O3S/c26-22-10-5-18-15-32(36(34,35)20-8-3-17(14-30)4-9-20)12-11-21(18)24(22)31-23(33)13-16-1-6-19(7-2-16)25(27,28)29/h1-10H,11-13,15H2,(H,31,33)
InChIKeyMRDIHFRQJPGLER-UHFFFAOYSA-N
MW533.96 g/mol
LogP5.16
Rot. Bonds5

About N-[6-chloro-2-(4-cyanophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

N-[6-chloro-2-(4-cyanophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 59585974) has the molecular formula C25H19ClF3N3O3S and a molecular weight of 533.96 g/mol. Its IUPAC name is N-[6-chloro-2-(4-cyanophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[6-chloro-2-(4-cyanophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID59585974
Molecular FormulaC25H19ClF3N3O3S
Molecular Weight533.96 g/mol
Exact Mass533.08
IUPAC NameN-[6-chloro-2-(4-cyanophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESN#Cc1ccc(S(=O)(=O)N2CCc3c(ccc(Cl)c3NC(=O)Cc3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C25H19ClF3N3O3S/c26-22-10-5-18-15-32(36(34,35)20-8-3-17(14-30)4-9-20)12-11-21(18)24(22)31-23(33)13-16-1-6-19(7-2-16)25(27,28)29/h1-10H,11-13,15H2,(H,31,33)
InChIKeyMRDIHFRQJPGLER-UHFFFAOYSA-N
XLogP5.16
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.96
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-chloro-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 59585776
N-[6-chloro-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 59585777
4-[[6-chloro-5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid
CID 59585620
N-[6-chloro-2-(2-cyanophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585788
N-[6-chloro-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585616
N-[6-chloro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 59585752
N-[2-(benzenesulfonyl)-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 59585497
N-(6-chloro-1,2,3,4-tetrahydroisoquinolin-5-yl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 68709653
N-[6-chloro-2-(2,2,2-trifluoroethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585873
N-[6-chloro-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585938
N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 39724550
N-[6-chloro-2-(5-chloro-2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 59585919

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-(4-cyanophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[6-chloro-2-(4-cyanophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 59585974) is N-[6-chloro-2-(4-cyanophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[6-chloro-2-(4-cyanophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[6-chloro-2-(4-cyanophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is N#Cc1ccc(S(=O)(=O)N2CCc3c(ccc(Cl)c3NC(=O)Cc3ccc(C(F)(F)F)cc3)C2)cc1.
What is the InChIKey of N-[6-chloro-2-(4-cyanophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is MRDIHFRQJPGLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N3O3S/c26-22-10-5-18-15-32(36(34,35)20-8-3-17(14-30)4-9-20)12-11-21(18)24(22)31-23(33)13-16-1-6-19(7-2-16)25(27,28)29/h1-10H,11-13,15H2,(H,31,33).
What are the key properties of N-[6-chloro-2-(4-cyanophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
N-[6-chloro-2-(4-cyanophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 533.96 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-(4-cyanophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 59585974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).