2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C32H31ClFN5O3 — CID 166094875

About 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166094875) has the molecular formula C32H31ClFN5O3 and a molecular weight of 588.08 g/mol. Its IUPAC name is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166094875
• Molecular Formula: C32H31ClFN5O3
• Molecular Weight: 588.08 g/mol
• Exact Mass: 587.21
• IUPAC Name: 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(c4cccc5[nH]c(Cc6ccc(Cl)cc6F)nc45)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C32H31ClFN5O3/c33-22-6-4-20(25(34)16-22)15-29-35-27-3-1-2-24(31(27)37-29)19-8-11-38(12-9-19)18-30-36-26-7-5-21(32(40)41)14-28(26)39(30)17-23-10-13-42-23/h1-7,14,16,19,23H,8-13,15,17-18H2,(H,35,37)(H,40,41)/t23-/m0/s1
• InChIKey: OJUONKLMLHPHHB-QHCPKHFHSA-N
• XLogP: 6.16
• TPSA: 96.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.08
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166094875) is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc5[nH]c(Cc6ccc(Cl)cc6F)nc45)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is OJUONKLMLHPHHB-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H31ClFN5O3/c33-22-6-4-20(25(34)16-22)15-29-35-27-3-1-2-24(31(27)37-29)19-8-11-38(12-9-19)18-30-36-26-7-5-21(32(40)41)14-28(26)39(30)17-23-10-13-42-23/h1-7,14,16,19,23H,8-13,15,17-18H2,(H,35,37)(H,40,41)/t23-/m0/s1.

What are the key properties of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 588.08 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166094875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).