2-[4-[[3-cyclohexyl-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid

C29H34F2N2O3 — CID 19741512

IUPAC2-[4-[[3-cyclohexyl-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCC(C)CCc1c(C(F)F)n(C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H34F2N2O3/c1-19(2)12-17-25-26(27(30)31)33(22-8-4-3-5-9-22)29(36)32(25)18-20-13-15-21(16-14-20)23-10-6-7-11-24(23)28(34)35/h6-7,10-11,13-16,19,22,27H,3-5,8-9,12,17-18H2,1-2H3,(H,34,35)
InChIKeyWRSDWXQJUURGGD-UHFFFAOYSA-N
MW496.60 g/mol
LogP7.09
Rot. Bonds9

About 2-[4-[[3-cyclohexyl-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[3-cyclohexyl-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19741512) has the molecular formula C29H34F2N2O3 and a molecular weight of 496.60 g/mol. Its IUPAC name is 2-[4-[[3-cyclohexyl-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-cyclohexyl-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID19741512
Molecular FormulaC29H34F2N2O3
Molecular Weight496.60 g/mol
Exact Mass496.25
IUPAC Name2-[4-[[3-cyclohexyl-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCC(C)CCc1c(C(F)F)n(C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H34F2N2O3/c1-19(2)12-17-25-26(27(30)31)33(22-8-4-3-5-9-22)29(36)32(25)18-20-13-15-21(16-14-20)23-10-6-7-11-24(23)28(34)35/h6-7,10-11,13-16,19,22,27H,3-5,8-9,12,17-18H2,1-2H3,(H,34,35)
InChIKeyWRSDWXQJUURGGD-UHFFFAOYSA-N
XLogP7.09
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-cyclohexyl-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[3-cyclohexyl-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19741512) is 2-[4-[[3-cyclohexyl-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-cyclohexyl-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-cyclohexyl-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is CC(C)CCc1c(C(F)F)n(C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[3-cyclohexyl-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is WRSDWXQJUURGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N2O3/c1-19(2)12-17-25-26(27(30)31)33(22-8-4-3-5-9-22)29(36)32(25)18-20-13-15-21(16-14-20)23-10-6-7-11-24(23)28(34)35/h6-7,10-11,13-16,19,22,27H,3-5,8-9,12,17-18H2,1-2H3,(H,34,35).
What are the key properties of 2-[4-[[3-cyclohexyl-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[3-cyclohexyl-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 496.60 g/mol, XLogP of 7.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-cyclohexyl-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19741512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).