2-[[(2R)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-1-ium-4-yl]oxy-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C31H29F4N6O5+ — CID 170752044

About 2-[[(2R)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-1-ium-4-yl]oxy-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[(2R)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-1-ium-4-yl]oxy-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 170752044) has the molecular formula C31H29F4N6O5+ and a molecular weight of 641.60 g/mol. Its IUPAC name is 2-[[(2R)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-1-ium-4-yl]oxy-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-1-ium-4-yl]oxy-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 170752044
• Molecular Formula: C31H29F4N6O5+
• Molecular Weight: 641.60 g/mol
• Exact Mass: 641.21
• IUPAC Name: 2-[[(2R)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-1-ium-4-yl]oxy-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(OCc2nc(OC3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)[C@@H](C(F)(F)F)C3)cc[nH+]2)c(F)c1
• InChI: InChI=1S/C31H28F4N6O5/c32-22-11-18(14-36)1-4-25(22)45-17-27-37-8-5-29(39-27)46-20-6-9-40(26(13-20)31(33,34)35)16-28-38-23-3-2-19(30(42)43)12-24(23)41(28)15-21-7-10-44-21/h1-5,8,11-12,20-21,26H,6-7,9-10,13,15-17H2,(H,42,43)/p+1/t20?,21-,26+/m0/s1
• InChIKey: SQPHKPNAPOLXGK-VEUOEQISSA-O
• XLogP: 4.30
• TPSA: 136.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.60
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-1-ium-4-yl]oxy-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[(2R)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-1-ium-4-yl]oxy-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 170752044) is 2-[[(2R)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-1-ium-4-yl]oxy-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(2R)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-1-ium-4-yl]oxy-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[(2R)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-1-ium-4-yl]oxy-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(OCc2nc(OC3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)[C@@H](C(F)(F)F)C3)cc[nH+]2)c(F)c1.

What is the InChIKey of 2-[[(2R)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-1-ium-4-yl]oxy-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is SQPHKPNAPOLXGK-VEUOEQISSA-O. The full InChI is InChI=1S/C31H28F4N6O5/c32-22-11-18(14-36)1-4-25(22)45-17-27-37-8-5-29(39-27)46-20-6-9-40(26(13-20)31(33,34)35)16-28-38-23-3-2-19(30(42)43)12-24(23)41(28)15-21-7-10-44-21/h1-5,8,11-12,20-21,26H,6-7,9-10,13,15-17H2,(H,42,43)/p+1/t20?,21-,26+/m0/s1.

What are the key properties of 2-[[(2R)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-1-ium-4-yl]oxy-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[(2R)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-1-ium-4-yl]oxy-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 641.60 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-1-ium-4-yl]oxy-2-(trifluoromethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170752044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).