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

C25H19ClF6N2O3S — CID 59585776

IUPACN-[6-chloro-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)Nc1c(Cl)ccc2c1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C25H19ClF6N2O3S/c26-21-10-3-16-14-34(38(36,37)19-8-6-18(7-9-19)25(30,31)32)12-11-20(16)23(21)33-22(35)13-15-1-4-17(5-2-15)24(27,28)29/h1-10H,11-14H2,(H,33,35)
InChIKeyCQCYHANBLCQRQA-UHFFFAOYSA-N
MW576.95 g/mol
LogP6.31
Rot. Bonds5

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

N-[6-chloro-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 59585776) has the molecular formula C25H19ClF6N2O3S and a molecular weight of 576.95 g/mol. Its IUPAC name is N-[6-chloro-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[6-chloro-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID59585776
Molecular FormulaC25H19ClF6N2O3S
Molecular Weight576.95 g/mol
Exact Mass576.07
IUPAC NameN-[6-chloro-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)Nc1c(Cl)ccc2c1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C25H19ClF6N2O3S/c26-21-10-3-16-14-34(38(36,37)19-8-6-18(7-9-19)25(30,31)32)12-11-20(16)23(21)33-22(35)13-15-1-4-17(5-2-15)24(27,28)29/h1-10H,11-14H2,(H,33,35)
InChIKeyCQCYHANBLCQRQA-UHFFFAOYSA-N
XLogP6.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.95
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[6-chloro-2-(4-cyanophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 59585974
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-(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-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-[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-1,2,3,4-tetrahydroisoquinolin-5-yl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 68709653
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
N-(2-butylsulfonyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585916

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[6-chloro-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 59585776) is N-[6-chloro-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[6-chloro-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[6-chloro-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is O=C(Cc1ccc(C(F)(F)F)cc1)Nc1c(Cl)ccc2c1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of N-[6-chloro-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CQCYHANBLCQRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF6N2O3S/c26-21-10-3-16-14-34(38(36,37)19-8-6-18(7-9-19)25(30,31)32)12-11-20(16)23(21)33-22(35)13-15-1-4-17(5-2-15)24(27,28)29/h1-10H,11-14H2,(H,33,35).
What are the key properties of N-[6-chloro-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
N-[6-chloro-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 576.95 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 59585776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).