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

C30H36F2N2O3 — CID 19740203

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

2-[4-[[3-(cyclohexylmethyl)-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19740203) has the molecular formula C30H36F2N2O3 and a molecular weight of 510.63 g/mol. Its IUPAC name is 2-[4-[[3-(cyclohexylmethyl)-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-(cyclohexylmethyl)-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 19740203
• Molecular Formula: C30H36F2N2O3
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.27
• IUPAC Name: 2-[4-[[3-(cyclohexylmethyl)-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CC(C)CCc1c(C(F)F)n(CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C30H36F2N2O3/c1-20(2)12-17-26-27(28(31)32)34(19-21-8-4-3-5-9-21)30(37)33(26)18-22-13-15-23(16-14-22)24-10-6-7-11-25(24)29(35)36/h6-7,10-11,13-16,20-21,28H,3-5,8-9,12,17-19H2,1-2H3,(H,35,36)
• InChIKey: RFQNGDIJUKCKPP-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 64.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(cyclohexylmethyl)-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[3-(cyclohexylmethyl)-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19740203) is 2-[4-[[3-(cyclohexylmethyl)-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[3-(cyclohexylmethyl)-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[3-(cyclohexylmethyl)-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is CC(C)CCc1c(C(F)F)n(CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[3-(cyclohexylmethyl)-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is RFQNGDIJUKCKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N2O3/c1-20(2)12-17-26-27(28(31)32)34(19-21-8-4-3-5-9-21)30(37)33(26)18-22-13-15-23(16-14-22)24-10-6-7-11-25(24)29(35)36/h6-7,10-11,13-16,20-21,28H,3-5,8-9,12,17-19H2,1-2H3,(H,35,36).

What are the key properties of 2-[4-[[3-(cyclohexylmethyl)-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[3-(cyclohexylmethyl)-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 510.63 g/mol, XLogP of 7.17, 10 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-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19740203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).