2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzoxazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C31H28ClFN4O4 — CID 166094988

About 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzoxazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzoxazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166094988) has the molecular formula C31H28ClFN4O4 and a molecular weight of 575.04 g/mol. Its IUPAC name is 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzoxazol-7-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)-1,3-benzoxazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166094988
• Molecular Formula: C31H28ClFN4O4
• Molecular Weight: 575.04 g/mol
• Exact Mass: 574.18
• IUPAC Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzoxazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(c4cccc5nc(-c6ccc(Cl)cc6F)oc45)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C31H28ClFN4O4/c32-20-5-6-23(24(33)15-20)30-35-26-3-1-2-22(29(26)41-30)18-8-11-36(12-9-18)17-28-34-25-7-4-19(31(38)39)14-27(25)37(28)16-21-10-13-40-21/h1-7,14-15,18,21H,8-13,16-17H2,(H,38,39)/t21-/m0/s1
• InChIKey: KVLISOSCHIPFES-NRFANRHFSA-N
• XLogP: 6.50
• TPSA: 93.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.04
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzoxazol-7-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)-1,3-benzoxazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166094988) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzoxazol-7-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)-1,3-benzoxazol-7-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)-1,3-benzoxazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc5nc(-c6ccc(Cl)cc6F)oc45)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzoxazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is KVLISOSCHIPFES-NRFANRHFSA-N. The full InChI is InChI=1S/C31H28ClFN4O4/c32-20-5-6-23(24(33)15-20)30-35-26-3-1-2-22(29(26)41-30)18-8-11-36(12-9-18)17-28-34-25-7-4-19(31(38)39)14-27(25)37(28)16-21-10-13-40-21/h1-7,14-15,18,21H,8-13,16-17H2,(H,38,39)/t21-/m0/s1.

What are the key properties of 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzoxazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzoxazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 575.04 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzoxazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166094988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).