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

C29H33F3N2O3 — CID 19740019

IUPAC2-[4-[[5-butyl-3-(cyclohexylmethyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1c(C(F)(F)F)n(CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H33F3N2O3/c1-2-3-13-25-26(29(30,31)32)34(19-20-9-5-4-6-10-20)28(37)33(25)18-21-14-16-22(17-15-21)23-11-7-8-12-24(23)27(35)36/h7-8,11-12,14-17,20H,2-6,9-10,13,18-19H2,1H3,(H,35,36)
InChIKeySHKXLNRLRWGRTH-UHFFFAOYSA-N
MW514.59 g/mol
LogP7.01
Rot. Bonds9

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

2-[4-[[5-butyl-3-(cyclohexylmethyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19740019) has the molecular formula C29H33F3N2O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is 2-[4-[[5-butyl-3-(cyclohexylmethyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-butyl-3-(cyclohexylmethyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID19740019
Molecular FormulaC29H33F3N2O3
Molecular Weight514.59 g/mol
Exact Mass514.24
IUPAC Name2-[4-[[5-butyl-3-(cyclohexylmethyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1c(C(F)(F)F)n(CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H33F3N2O3/c1-2-3-13-25-26(29(30,31)32)34(19-20-9-5-4-6-10-20)28(37)33(25)18-21-14-16-22(17-15-21)23-11-7-8-12-24(23)27(35)36/h7-8,11-12,14-17,20H,2-6,9-10,13,18-19H2,1H3,(H,35,36)
InChIKeySHKXLNRLRWGRTH-UHFFFAOYSA-N
XLogP7.01
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 57.01
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-3-(cyclohexylmethyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-butyl-3-(cyclohexylmethyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid (CID 19740019) is 2-[4-[[5-butyl-3-(cyclohexylmethyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-butyl-3-(cyclohexylmethyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-butyl-3-(cyclohexylmethyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1c(C(F)(F)F)n(CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-butyl-3-(cyclohexylmethyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is SHKXLNRLRWGRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N2O3/c1-2-3-13-25-26(29(30,31)32)34(19-20-9-5-4-6-10-20)28(37)33(25)18-21-14-16-22(17-15-21)23-11-7-8-12-24(23)27(35)36/h7-8,11-12,14-17,20H,2-6,9-10,13,18-19H2,1H3,(H,35,36).
What are the key properties of 2-[4-[[5-butyl-3-(cyclohexylmethyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-butyl-3-(cyclohexylmethyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 514.59 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-butyl-3-(cyclohexylmethyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19740019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).