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

C26H24F4N2O4S — CID 59585926

IUPAC2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3c(ccc(C)c3NC(=O)Cc3ccc(C(F)(F)F)c(F)c3)C2)cc1
InChIInChI=1S/C26H24F4N2O4S/c1-16-3-5-18-15-32(37(34,35)20-8-6-19(36-2)7-9-20)12-11-21(18)25(16)31-24(33)14-17-4-10-22(23(27)13-17)26(28,29)30/h3-10,13H,11-12,14-15H2,1-2H3,(H,31,33)
InChIKeySUDODDZSJBRONE-UHFFFAOYSA-N
MW536.55 g/mol
LogP5.09
Rot. Bonds6

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

2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (PubChem CID 59585926) has the molecular formula C26H24F4N2O4S and a molecular weight of 536.55 g/mol. Its IUPAC name is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
PubChem CID59585926
Molecular FormulaC26H24F4N2O4S
Molecular Weight536.55 g/mol
Exact Mass536.14
IUPAC Name2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3c(ccc(C)c3NC(=O)Cc3ccc(C(F)(F)F)c(F)c3)C2)cc1
InChIInChI=1S/C26H24F4N2O4S/c1-16-3-5-18-15-32(37(34,35)20-8-6-19(36-2)7-9-20)12-11-21(18)25(16)31-24(33)14-17-4-10-22(23(27)13-17)26(28,29)30/h3-10,13H,11-12,14-15H2,1-2H3,(H,31,33)
InChIKeySUDODDZSJBRONE-UHFFFAOYSA-N
XLogP5.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 55.09
H-Bond Donors ≤ 51
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
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-pyridin-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 59585725
N-[2-(2-fluorophenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585723
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-(2-acetyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585852
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
2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930454
N-[6-chloro-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 59585777
N-[6-chloro-2-(3,5-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585534
N-[6-chloro-2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585729

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (CID 59585926) is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The canonical SMILES for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is COc1ccc(S(=O)(=O)N2CCc3c(ccc(C)c3NC(=O)Cc3ccc(C(F)(F)F)c(F)c3)C2)cc1.
What is the InChIKey of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The InChIKey is SUDODDZSJBRONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N2O4S/c1-16-3-5-18-15-32(37(34,35)20-8-6-19(36-2)7-9-20)12-11-21(18)25(16)31-24(33)14-17-4-10-22(23(27)13-17)26(28,29)30/h3-10,13H,11-12,14-15H2,1-2H3,(H,31,33).
What are the key properties of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide has a molecular weight of 536.55 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is sourced from PubChem (CID 59585926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).