2-[[4-[[3-[(2-cyano-4-fluorophenoxy)methyl]phenyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C33H33FN4O4 — CID 167417032

About 2-[[4-[[3-[(2-cyano-4-fluorophenoxy)methyl]phenyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[[3-[(2-cyano-4-fluorophenoxy)methyl]phenyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 167417032) has the molecular formula C33H33FN4O4 and a molecular weight of 568.65 g/mol. Its IUPAC name is 2-[[4-[[3-[(2-cyano-4-fluorophenoxy)methyl]phenyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3-[(2-cyano-4-fluorophenoxy)methyl]phenyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 167417032
• Molecular Formula: C33H33FN4O4
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.25
• IUPAC Name: 2-[[4-[[3-[(2-cyano-4-fluorophenoxy)methyl]phenyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1cc(F)ccc1OCc1cccc(CC2CCN(Cc3nc4ccc(C(=O)O)cc4n3C[C@@H]3CCO3)CC2)c1
• InChI: InChI=1S/C33H33FN4O4/c34-27-5-7-31(26(16-27)18-35)42-21-24-3-1-2-23(15-24)14-22-8-11-37(12-9-22)20-32-36-29-6-4-25(33(39)40)17-30(29)38(32)19-28-10-13-41-28/h1-7,15-17,22,28H,8-14,19-21H2,(H,39,40)/t28-/m0/s1
• InChIKey: CMYKCGKCRNNBPJ-NDEPHWFRSA-N
• XLogP: 5.57
• TPSA: 100.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[[3-[(2-cyano-4-fluorophenoxy)methyl]phenyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 167417032) is 2-[[4-[[3-[(2-cyano-4-fluorophenoxy)methyl]phenyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[[3-[(2-cyano-4-fluorophenoxy)methyl]phenyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1cc(F)ccc1OCc1cccc(CC2CCN(Cc3nc4ccc(C(=O)O)cc4n3C[C@@H]3CCO3)CC2)c1.

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

The InChIKey is CMYKCGKCRNNBPJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H33FN4O4/c34-27-5-7-31(26(16-27)18-35)42-21-24-3-1-2-23(15-24)14-22-8-11-37(12-9-22)20-32-36-29-6-4-25(33(39)40)17-30(29)38(32)19-28-10-13-41-28/h1-7,15-17,22,28H,8-14,19-21H2,(H,39,40)/t28-/m0/s1.

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

2-[[4-[[3-[(2-cyano-4-fluorophenoxy)methyl]phenyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 568.65 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-[(2-cyano-4-fluorophenoxy)methyl]phenyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167417032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).