4-[[6-chloro-5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid

C25H19ClF4N2O5S — CID 59585620

IUPAC4-[[6-chloro-5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid
SMILESO=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1c(Cl)ccc2c1CCN(S(=O)(=O)c1ccc(C(=O)O)cc1)C2
InChIInChI=1S/C25H19ClF4N2O5S/c26-20-8-4-16-13-32(38(36,37)17-5-2-15(3-6-17)24(34)35)10-9-18(16)23(20)31-22(33)12-14-1-7-19(21(27)11-14)25(28,29)30/h1-8,11H,9-10,12-13H2,(H,31,33)(H,34,35)
InChIKeyXQSZFITXDAFQJE-UHFFFAOYSA-N
MW570.95 g/mol
LogP5.12
Rot. Bonds6

About 4-[[6-chloro-5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid

4-[[6-chloro-5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid (PubChem CID 59585620) has the molecular formula C25H19ClF4N2O5S and a molecular weight of 570.95 g/mol. Its IUPAC name is 4-[[6-chloro-5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-chloro-5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid
PubChem CID59585620
Molecular FormulaC25H19ClF4N2O5S
Molecular Weight570.95 g/mol
Exact Mass570.06
IUPAC Name4-[[6-chloro-5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid
SMILESO=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1c(Cl)ccc2c1CCN(S(=O)(=O)c1ccc(C(=O)O)cc1)C2
InChIInChI=1S/C25H19ClF4N2O5S/c26-20-8-4-16-13-32(38(36,37)17-5-2-15(3-6-17)24(34)35)10-9-18(16)23(20)31-22(33)12-14-1-7-19(21(27)11-14)25(28,29)30/h1-8,11H,9-10,12-13H2,(H,31,33)(H,34,35)
InChIKeyXQSZFITXDAFQJE-UHFFFAOYSA-N
XLogP5.12
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.95
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(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-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 59585776
N-(2-butylsulfonyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585916
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 59585926
N-(2-benzoyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585836
N-[6-chloro-2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585729
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-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 59585752
N-[6-chloro-2-(3,5-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585534

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid?
The IUPAC name of 4-[[6-chloro-5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid (CID 59585620) is 4-[[6-chloro-5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid.
What is the SMILES notation for 4-[[6-chloro-5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid?
The canonical SMILES for 4-[[6-chloro-5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid is O=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1c(Cl)ccc2c1CCN(S(=O)(=O)c1ccc(C(=O)O)cc1)C2.
What is the InChIKey of 4-[[6-chloro-5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid?
The InChIKey is XQSZFITXDAFQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF4N2O5S/c26-20-8-4-16-13-32(38(36,37)17-5-2-15(3-6-17)24(34)35)10-9-18(16)23(20)31-22(33)12-14-1-7-19(21(27)11-14)25(28,29)30/h1-8,11H,9-10,12-13H2,(H,31,33)(H,34,35).
What are the key properties of 4-[[6-chloro-5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid?
4-[[6-chloro-5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid has a molecular weight of 570.95 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid is sourced from PubChem (CID 59585620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).