2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(4-hydroxyphenyl)methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

C37H37ClFN5O4 — CID 168678377

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(4-hydroxyphenyl)methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(4-hydroxyphenyl)methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 168678377) has the molecular formula C37H37ClFN5O4 and a molecular weight of 670.19 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(4-hydroxyphenyl)methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(4-hydroxyphenyl)methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
• PubChem CID: 168678377
• Molecular Formula: C37H37ClFN5O4
• Molecular Weight: 670.19 g/mol
• Exact Mass: 669.25
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(4-hydroxyphenyl)methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
• SMILES: O=C(NCc1ccc(O)cc1)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
• InChI: InChI=1S/C37H37ClFN5O4/c38-28-8-6-27(31(39)19-28)23-48-36-3-1-2-32(42-36)25-12-15-43(16-13-25)22-35-41-33-18-26(7-11-34(33)44(35)21-30-14-17-47-30)37(46)40-20-24-4-9-29(45)10-5-24/h1-11,18-19,25,30,45H,12-17,20-23H2,(H,40,46)/t30-/m0/s1
• InChIKey: YACDBBKNTSZHID-PMERELPUSA-N
• XLogP: 6.61
• TPSA: 101.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.19
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(4-hydroxyphenyl)methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (CID 168678377) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(4-hydroxyphenyl)methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.

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

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(4-hydroxyphenyl)methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is O=C(NCc1ccc(O)cc1)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1.

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

The InChIKey is YACDBBKNTSZHID-PMERELPUSA-N. The full InChI is InChI=1S/C37H37ClFN5O4/c38-28-8-6-27(31(39)19-28)23-48-36-3-1-2-32(42-36)25-12-15-43(16-13-25)22-35-41-33-18-26(7-11-34(33)44(35)21-30-14-17-47-30)37(46)40-20-24-4-9-29(45)10-5-24/h1-11,18-19,25,30,45H,12-17,20-23H2,(H,40,46)/t30-/m0/s1.

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(4-hydroxyphenyl)methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 670.19 g/mol, XLogP of 6.61, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(4-hydroxyphenyl)methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 168678377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).