N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-imidazol-1-ylpropanamide

C35H37ClFN7O3 — CID 167011145

About N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-imidazol-1-ylpropanamide

N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-imidazol-1-ylpropanamide (PubChem CID 167011145) has the molecular formula C35H37ClFN7O3 and a molecular weight of 658.18 g/mol. Its IUPAC name is N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-imidazol-1-ylpropanamide.

Molecular Properties

• Compound Name: N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-imidazol-1-ylpropanamide
• PubChem CID: 167011145
• Molecular Formula: C35H37ClFN7O3
• Molecular Weight: 658.18 g/mol
• Exact Mass: 657.26
• IUPAC Name: N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-imidazol-1-ylpropanamide
• SMILES: CC(C(=O)Nc1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1)n1ccnc1
• InChI: InChI=1S/C35H37ClFN7O3/c1-23(43-15-12-38-22-43)35(45)39-27-7-8-32-31(18-27)40-33(44(32)19-28-11-16-46-28)20-42-13-9-24(10-14-42)30-3-2-4-34(41-30)47-21-25-5-6-26(36)17-29(25)37/h2-8,12,15,17-18,22-24,28H,9-11,13-14,16,19-21H2,1H3,(H,39,45)/t23?,28-/m0/s1
• InChIKey: VLVHWQXXEFRBRN-WOKNPCPGSA-N
• XLogP: 6.37
• TPSA: 99.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.18
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-imidazol-1-ylpropanamide?

The IUPAC name of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-imidazol-1-ylpropanamide (CID 167011145) is N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-imidazol-1-ylpropanamide.

What is the SMILES notation for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-imidazol-1-ylpropanamide?

The canonical SMILES for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-imidazol-1-ylpropanamide is CC(C(=O)Nc1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1)n1ccnc1.

What is the InChIKey of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-imidazol-1-ylpropanamide?

The InChIKey is VLVHWQXXEFRBRN-WOKNPCPGSA-N. The full InChI is InChI=1S/C35H37ClFN7O3/c1-23(43-15-12-38-22-43)35(45)39-27-7-8-32-31(18-27)40-33(44(32)19-28-11-16-46-28)20-42-13-9-24(10-14-42)30-3-2-4-34(41-30)47-21-25-5-6-26(36)17-29(25)37/h2-8,12,15,17-18,22-24,28H,9-11,13-14,16,19-21H2,1H3,(H,39,45)/t23?,28-/m0/s1.

What are the key properties of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-imidazol-1-ylpropanamide?

N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-imidazol-1-ylpropanamide has a molecular weight of 658.18 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-imidazol-1-ylpropanamide is sourced from PubChem (CID 167011145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).