1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid

C30H28F2N2O3 — CID 126696151

IUPAC1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid
SMILESCC(C)(C)CC(=O)N(Cc1ccc(-c2ccc(C(F)F)cc2)cc1)c1nccc2cc(C(=O)O)ccc12
InChIInChI=1S/C30H28F2N2O3/c1-30(2,3)17-26(35)34(28-25-13-12-24(29(36)37)16-23(25)14-15-33-28)18-19-4-6-20(7-5-19)21-8-10-22(11-9-21)27(31)32/h4-16,27H,17-18H2,1-3H3,(H,36,37)
InChIKeyCORGXHFEFQYURG-UHFFFAOYSA-N
MW502.56 g/mol
LogP7.51
Rot. Bonds7

About 1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid

1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid (PubChem CID 126696151) has the molecular formula C30H28F2N2O3 and a molecular weight of 502.56 g/mol. Its IUPAC name is 1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid
PubChem CID126696151
Molecular FormulaC30H28F2N2O3
Molecular Weight502.56 g/mol
Exact Mass502.21
IUPAC Name1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid
SMILESCC(C)(C)CC(=O)N(Cc1ccc(-c2ccc(C(F)F)cc2)cc1)c1nccc2cc(C(=O)O)ccc12
InChIInChI=1S/C30H28F2N2O3/c1-30(2,3)17-26(35)34(28-25-13-12-24(29(36)37)16-23(25)14-15-33-28)18-19-4-6-20(7-5-19)21-8-10-22(11-9-21)27(31)32/h4-16,27H,17-18H2,1-3H3,(H,36,37)
InChIKeyCORGXHFEFQYURG-UHFFFAOYSA-N
XLogP7.51
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid?
The IUPAC name of 1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid (CID 126696151) is 1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid.
What is the SMILES notation for 1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid?
The canonical SMILES for 1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid is CC(C)(C)CC(=O)N(Cc1ccc(-c2ccc(C(F)F)cc2)cc1)c1nccc2cc(C(=O)O)ccc12.
What is the InChIKey of 1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid?
The InChIKey is CORGXHFEFQYURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N2O3/c1-30(2,3)17-26(35)34(28-25-13-12-24(29(36)37)16-23(25)14-15-33-28)18-19-4-6-20(7-5-19)21-8-10-22(11-9-21)27(31)32/h4-16,27H,17-18H2,1-3H3,(H,36,37).
What are the key properties of 1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid?
1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid has a molecular weight of 502.56 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 126696151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).