2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]anilino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C32H32FN5O4 — CID 175377109

About 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]anilino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]anilino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175377109) has the molecular formula C32H32FN5O4 and a molecular weight of 569.64 g/mol. Its IUPAC name is 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]anilino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]anilino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175377109
• Molecular Formula: C32H32FN5O4
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.24
• IUPAC Name: 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]anilino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(NC3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)CC3)c2)c(F)c1
• InChI: InChI=1S/C32H32FN5O4/c33-28-14-21(17-34)4-5-23(28)20-42-26-3-1-2-25(16-26)35-24-8-11-37(12-9-24)19-31-36-29-7-6-22(32(39)40)15-30(29)38(31)18-27-10-13-41-27/h1-7,14-16,24,27,35H,8-13,18-20H2,(H,39,40)
• InChIKey: XLWNOCMWWVLPAU-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 112.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]anilino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]anilino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175377109) is 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]anilino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]anilino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]anilino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cccc(NC3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)CC3)c2)c(F)c1.

What is the InChIKey of 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]anilino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is XLWNOCMWWVLPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O4/c33-28-14-21(17-34)4-5-23(28)20-42-26-3-1-2-25(16-26)35-24-8-11-37(12-9-24)19-31-36-29-7-6-22(32(39)40)15-30(29)38(31)18-27-10-13-41-27/h1-7,14-16,24,27,35H,8-13,18-20H2,(H,39,40).

What are the key properties of 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]anilino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]anilino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 569.64 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]anilino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175377109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).