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

C29H35FN2O3 — CID 19740044

IUPAC2-[4-[[3-(cyclohexylmethyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCC(C)CCc1c(F)n(CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H35FN2O3/c1-20(2)12-17-26-27(30)32(19-21-8-4-3-5-9-21)29(35)31(26)18-22-13-15-23(16-14-22)24-10-6-7-11-25(24)28(33)34/h6-7,10-11,13-16,20-21H,3-5,8-9,12,17-19H2,1-2H3,(H,33,34)
InChIKeySWRCOUICOVJUMK-UHFFFAOYSA-N
MW478.61 g/mol
LogP6.37
Rot. Bonds9

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

2-[4-[[3-(cyclohexylmethyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19740044) has the molecular formula C29H35FN2O3 and a molecular weight of 478.61 g/mol. Its IUPAC name is 2-[4-[[3-(cyclohexylmethyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-(cyclohexylmethyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID19740044
Molecular FormulaC29H35FN2O3
Molecular Weight478.61 g/mol
Exact Mass478.26
IUPAC Name2-[4-[[3-(cyclohexylmethyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCC(C)CCc1c(F)n(CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H35FN2O3/c1-20(2)12-17-26-27(30)32(19-21-8-4-3-5-9-21)29(35)31(26)18-22-13-15-23(16-14-22)24-10-6-7-11-25(24)28(33)34/h6-7,10-11,13-16,20-21H,3-5,8-9,12,17-19H2,1-2H3,(H,33,34)
InChIKeySWRCOUICOVJUMK-UHFFFAOYSA-N
XLogP6.37
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(cyclohexylmethyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[3-(cyclohexylmethyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19740044) is 2-[4-[[3-(cyclohexylmethyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-(cyclohexylmethyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-(cyclohexylmethyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is CC(C)CCc1c(F)n(CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[3-(cyclohexylmethyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is SWRCOUICOVJUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O3/c1-20(2)12-17-26-27(30)32(19-21-8-4-3-5-9-21)29(35)31(26)18-22-13-15-23(16-14-22)24-10-6-7-11-25(24)28(33)34/h6-7,10-11,13-16,20-21H,3-5,8-9,12,17-19H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[[3-(cyclohexylmethyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[3-(cyclohexylmethyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 478.61 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(cyclohexylmethyl)-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19740044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).