N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide

C25H18F4N2O4S — CID 138592927

IUPACN-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccc(F)c(OCC(F)(F)F)c2)cc1)c1ccc2ccncc2c1
InChIInChI=1S/C25H18F4N2O4S/c26-22-8-7-21(12-23(22)35-15-25(27,28)29)36(33,34)20-5-1-16(2-6-20)13-31-24(32)18-4-3-17-9-10-30-14-19(17)11-18/h1-12,14H,13,15H2,(H,31,32)
InChIKeyZURLZHMLNARLBI-UHFFFAOYSA-N
MW518.49 g/mol
LogP5.08
Rot. Bonds7

About N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide

N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide (PubChem CID 138592927) has the molecular formula C25H18F4N2O4S and a molecular weight of 518.49 g/mol. Its IUPAC name is N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide
PubChem CID138592927
Molecular FormulaC25H18F4N2O4S
Molecular Weight518.49 g/mol
Exact Mass518.09
IUPAC NameN-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccc(F)c(OCC(F)(F)F)c2)cc1)c1ccc2ccncc2c1
InChIInChI=1S/C25H18F4N2O4S/c26-22-8-7-21(12-23(22)35-15-25(27,28)29)36(33,34)20-5-1-16(2-6-20)13-31-24(32)18-4-3-17-9-10-30-14-19(17)11-18/h1-12,14H,13,15H2,(H,31,32)
InChIKeyZURLZHMLNARLBI-UHFFFAOYSA-N
XLogP5.08
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-4-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline-3-carboxamide
CID 46225114
N-ethyl-4-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline-3-carboxamide
CID 46225115
N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
CID 45487846
N-(2-pyridin-3-ylethyl)-4-[3-(trifluoromethoxy)phenyl]sulfonylbenzamide
CID 56929627
3-(3,4-Dimethylbenzoyl)-4-(4-ethoxybenzenesulfonyl)-6-fluoroquinoline
CID 6624762
US9828369, Example 56
CID 130446687
N-(6-phenoxypyridin-3-yl)sulfonyl-2,4-bis(trifluoromethyl)benzamide
CID 24997869
N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide
CID 56943432
N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenoxy]pyridine-4-carboxamide
CID 57658036
N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-[2-(trifluoromethoxy)phenoxy]pyridine-3-carboxamide
CID 57658078
N-(4'-Methanesulfonyl-biphenyl-4-ylmethyl)-6-(2,2,2-trifluoro-ethoxy)-nicotinamide
CID 57658241
N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-[4-(trifluoromethoxy)phenoxy]pyridine-3-carboxamide
CID 57658274

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide?
The IUPAC name of N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide (CID 138592927) is N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide.
What is the SMILES notation for N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide?
The canonical SMILES for N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide is O=C(NCc1ccc(S(=O)(=O)c2ccc(F)c(OCC(F)(F)F)c2)cc1)c1ccc2ccncc2c1.
What is the InChIKey of N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide?
The InChIKey is ZURLZHMLNARLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N2O4S/c26-22-8-7-21(12-23(22)35-15-25(27,28)29)36(33,34)20-5-1-16(2-6-20)13-31-24(32)18-4-3-17-9-10-30-14-19(17)11-18/h1-12,14H,13,15H2,(H,31,32).
What are the key properties of N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide?
N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide has a molecular weight of 518.49 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide is sourced from PubChem (CID 138592927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).