2-[4-[[5-butyl-2-oxo-3-(2-phenylethyl)-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid

C30H29F3N2O3 — CID 19739992

IUPAC2-[4-[[5-butyl-2-oxo-3-(2-phenylethyl)-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1c(C(F)(F)F)n(CCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H29F3N2O3/c1-2-3-13-26-27(30(31,32)33)34(19-18-21-9-5-4-6-10-21)29(38)35(26)20-22-14-16-23(17-15-22)24-11-7-8-12-25(24)28(36)37/h4-12,14-17H,2-3,13,18-20H2,1H3,(H,36,37)
InChIKeyDZMWLGOVLIKZSD-UHFFFAOYSA-N
MW522.57 g/mol
LogP6.67
Rot. Bonds10

About 2-[4-[[5-butyl-2-oxo-3-(2-phenylethyl)-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-butyl-2-oxo-3-(2-phenylethyl)-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19739992) has the molecular formula C30H29F3N2O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-[4-[[5-butyl-2-oxo-3-(2-phenylethyl)-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-butyl-2-oxo-3-(2-phenylethyl)-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID19739992
Molecular FormulaC30H29F3N2O3
Molecular Weight522.57 g/mol
Exact Mass522.21
IUPAC Name2-[4-[[5-butyl-2-oxo-3-(2-phenylethyl)-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1c(C(F)(F)F)n(CCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H29F3N2O3/c1-2-3-13-26-27(30(31,32)33)34(19-18-21-9-5-4-6-10-21)29(38)35(26)20-22-14-16-23(17-15-22)24-11-7-8-12-25(24)28(36)37/h4-12,14-17H,2-3,13,18-20H2,1H3,(H,36,37)
InChIKeyDZMWLGOVLIKZSD-UHFFFAOYSA-N
XLogP6.67
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-butyl-2-oxo-3-(2-phenylethyl)-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-butyl-2-oxo-3-(2-phenylethyl)-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid (CID 19739992) is 2-[4-[[5-butyl-2-oxo-3-(2-phenylethyl)-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-butyl-2-oxo-3-(2-phenylethyl)-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-butyl-2-oxo-3-(2-phenylethyl)-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1c(C(F)(F)F)n(CCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-butyl-2-oxo-3-(2-phenylethyl)-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is DZMWLGOVLIKZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O3/c1-2-3-13-26-27(30(31,32)33)34(19-18-21-9-5-4-6-10-21)29(38)35(26)20-22-14-16-23(17-15-22)24-11-7-8-12-25(24)28(36)37/h4-12,14-17H,2-3,13,18-20H2,1H3,(H,36,37).
What are the key properties of 2-[4-[[5-butyl-2-oxo-3-(2-phenylethyl)-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-butyl-2-oxo-3-(2-phenylethyl)-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 522.57 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-butyl-2-oxo-3-(2-phenylethyl)-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19739992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).