N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-3,3-difluorocyclobutane-1-carboxamide

C34H35ClF3N5O3 — CID 167011402

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]-3,3-difluorocyclobutane-1-carboxamide

N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 167011402) has the molecular formula C34H35ClF3N5O3 and a molecular weight of 654.13 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]-3,3-difluorocyclobutane-1-carboxamide.

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]-3,3-difluorocyclobutane-1-carboxamide
• PubChem CID: 167011402
• Molecular Formula: C34H35ClF3N5O3
• Molecular Weight: 654.13 g/mol
• Exact Mass: 653.24
• 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]-3,3-difluorocyclobutane-1-carboxamide
• SMILES: O=C(Nc1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1)C1CC(F)(F)C1
• InChI: InChI=1S/C34H35ClF3N5O3/c35-24-5-4-22(27(36)14-24)20-46-32-3-1-2-28(41-32)21-8-11-42(12-9-21)19-31-40-29-15-25(39-33(44)23-16-34(37,38)17-23)6-7-30(29)43(31)18-26-10-13-45-26/h1-7,14-15,21,23,26H,8-13,16-20H2,(H,39,44)/t26-/m0/s1
• InChIKey: UJUANJFZTOJIFZ-SANMLTNESA-N
• XLogP: 6.96
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.13
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-3,3-difluorocyclobutane-1-carboxamide?

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]-3,3-difluorocyclobutane-1-carboxamide (CID 167011402) 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]-3,3-difluorocyclobutane-1-carboxamide.

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]-3,3-difluorocyclobutane-1-carboxamide?

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]-3,3-difluorocyclobutane-1-carboxamide is O=C(Nc1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1)C1CC(F)(F)C1.

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]-3,3-difluorocyclobutane-1-carboxamide?

The InChIKey is UJUANJFZTOJIFZ-SANMLTNESA-N. The full InChI is InChI=1S/C34H35ClF3N5O3/c35-24-5-4-22(27(36)14-24)20-46-32-3-1-2-28(41-32)21-8-11-42(12-9-21)19-31-40-29-15-25(39-33(44)23-16-34(37,38)17-23)6-7-30(29)43(31)18-26-10-13-45-26/h1-7,14-15,21,23,26H,8-13,16-20H2,(H,39,44)/t26-/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]-3,3-difluorocyclobutane-1-carboxamide?

N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 654.13 g/mol, XLogP of 6.96, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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]-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 167011402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).