2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C32H32ClFN2O4 — CID 169026146

About 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 169026146) has the molecular formula C32H32ClFN2O4 and a molecular weight of 563.07 g/mol. Its IUPAC name is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 169026146
• Molecular Formula: C32H32ClFN2O4
• Molecular Weight: 563.07 g/mol
• Exact Mass: 562.20
• IUPAC Name: 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CC3CCC(c4ccccc4OCc4ccc(Cl)cc4F)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C32H32ClFN2O4/c33-24-11-9-23(27(34)17-24)19-40-30-4-2-1-3-26(30)21-7-5-20(6-8-21)15-31-35-28-12-10-22(32(37)38)16-29(28)36(31)18-25-13-14-39-25/h1-4,9-12,16-17,20-21,25H,5-8,13-15,18-19H2,(H,37,38)/t20?,21?,25-/m0/s1
• InChIKey: XMGDIGHCOCJFOG-BAWHURIHSA-N
• XLogP: 7.41
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.07
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 169026146) is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CC3CCC(c4ccccc4OCc4ccc(Cl)cc4F)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is XMGDIGHCOCJFOG-BAWHURIHSA-N. The full InChI is InChI=1S/C32H32ClFN2O4/c33-24-11-9-23(27(34)17-24)19-40-30-4-2-1-3-26(30)21-7-5-20(6-8-21)15-31-35-28-12-10-22(32(37)38)16-29(28)36(31)18-25-13-14-39-25/h1-4,9-12,16-17,20-21,25H,5-8,13-15,18-19H2,(H,37,38)/t20?,21?,25-/m0/s1.

What are the key properties of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 563.07 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclohexyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 169026146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).