[2-[[4-[6-[[2-(difluoromethyl)-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methyl formate

C35H38F2N4O5 — CID 171424393

About [2-[[4-[6-[[2-(difluoromethyl)-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methyl formate

[2-[[4-[6-[[2-(difluoromethyl)-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methyl formate (PubChem CID 171424393) has the molecular formula C35H38F2N4O5 and a molecular weight of 632.71 g/mol. Its IUPAC name is [2-[[4-[6-[[2-(difluoromethyl)-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methyl formate.

Molecular Properties

• Compound Name: [2-[[4-[6-[[2-(difluoromethyl)-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methyl formate
• PubChem CID: 171424393
• Molecular Formula: C35H38F2N4O5
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.28
• IUPAC Name: [2-[[4-[6-[[2-(difluoromethyl)-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methyl formate
• SMILES: O=COCc1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C6COC6)cc5C(F)F)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C35H38F2N4O5/c36-35(37)29-15-25(27-19-43-20-27)5-6-26(29)21-46-34-3-1-2-30(39-34)24-8-11-40(12-9-24)17-33-38-31-7-4-23(18-44-22-42)14-32(31)41(33)16-28-10-13-45-28/h1-7,14-15,22,24,27-28,35H,8-13,16-21H2/t28-/m0/s1
• InChIKey: YGWBAKUGXOEYRH-NDEPHWFRSA-N
• XLogP: 5.90
• TPSA: 87.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[6-[[2-(difluoromethyl)-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methyl formate?

The IUPAC name of [2-[[4-[6-[[2-(difluoromethyl)-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methyl formate (CID 171424393) is [2-[[4-[6-[[2-(difluoromethyl)-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methyl formate.

What is the SMILES notation for [2-[[4-[6-[[2-(difluoromethyl)-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methyl formate?

The canonical SMILES for [2-[[4-[6-[[2-(difluoromethyl)-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methyl formate is O=COCc1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C6COC6)cc5C(F)F)n4)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of [2-[[4-[6-[[2-(difluoromethyl)-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methyl formate?

The InChIKey is YGWBAKUGXOEYRH-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H38F2N4O5/c36-35(37)29-15-25(27-19-43-20-27)5-6-26(29)21-46-34-3-1-2-30(39-34)24-8-11-40(12-9-24)17-33-38-31-7-4-23(18-44-22-42)14-32(31)41(33)16-28-10-13-45-28/h1-7,14-15,22,24,27-28,35H,8-13,16-21H2/t28-/m0/s1.

What are the key properties of [2-[[4-[6-[[2-(difluoromethyl)-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methyl formate?

[2-[[4-[6-[[2-(difluoromethyl)-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methyl formate has a molecular weight of 632.71 g/mol, XLogP of 5.90, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[6-[[2-(difluoromethyl)-4-(oxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methyl formate is sourced from PubChem (CID 171424393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).