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

C33H33ClFN3O4 — CID 169026125

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

2-[1-[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]cyclopropyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 169026125) has the molecular formula C33H33ClFN3O4 and a molecular weight of 590.10 g/mol. Its IUPAC name is 2-[1-[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]cyclopropyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]cyclopropyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 169026125
• Molecular Formula: C33H33ClFN3O4
• Molecular Weight: 590.10 g/mol
• Exact Mass: 589.21
• IUPAC Name: 2-[1-[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]cyclopropyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(C3(N4CCC(c5ccccc5OCc5ccc(Cl)cc5F)CC4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C33H33ClFN3O4/c34-24-7-5-23(27(35)18-24)20-42-30-4-2-1-3-26(30)21-9-14-37(15-10-21)33(12-13-33)32-36-28-8-6-22(31(39)40)17-29(28)38(32)19-25-11-16-41-25/h1-8,17-18,21,25H,9-16,19-20H2,(H,39,40)/t25-/m0/s1
• InChIKey: OKIIORXHHYQPKB-VWLOTQADSA-N
• XLogP: 6.76
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.10
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[1-[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]cyclopropyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 169026125) is 2-[1-[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]cyclopropyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[1-[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]cyclopropyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(C3(N4CCC(c5ccccc5OCc5ccc(Cl)cc5F)CC4)CC3)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is OKIIORXHHYQPKB-VWLOTQADSA-N. The full InChI is InChI=1S/C33H33ClFN3O4/c34-24-7-5-23(27(35)18-24)20-42-30-4-2-1-3-26(30)21-9-14-37(15-10-21)33(12-13-33)32-36-28-8-6-22(31(39)40)17-29(28)38(32)19-25-11-16-41-25/h1-8,17-18,21,25H,9-16,19-20H2,(H,39,40)/t25-/m0/s1.

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

2-[1-[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]cyclopropyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 590.10 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]cyclopropyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 169026125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).