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-methyloxane-2-carboxamide

C36H41ClFN5O4 — CID 167011406

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-methyloxane-2-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]-2-methyloxane-2-carboxamide (PubChem CID 167011406) has the molecular formula C36H41ClFN5O4 and a molecular weight of 662.21 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-methyloxane-2-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]-2-methyloxane-2-carboxamide
• PubChem CID: 167011406
• Molecular Formula: C36H41ClFN5O4
• Molecular Weight: 662.21 g/mol
• Exact Mass: 661.28
• 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-methyloxane-2-carboxamide
• SMILES: CC1(C(=O)Nc2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)CCCCO1
• InChI: InChI=1S/C36H41ClFN5O4/c1-36(14-2-3-17-47-36)35(44)39-27-9-10-32-31(20-27)40-33(43(32)21-28-13-18-45-28)22-42-15-11-24(12-16-42)30-5-4-6-34(41-30)46-23-25-7-8-26(37)19-29(25)38/h4-10,19-20,24,28H,2-3,11-18,21-23H2,1H3,(H,39,44)/t28-,36?/m0/s1
• InChIKey: CVTBLBKTWPPLKV-IKAFLCQNSA-N
• XLogP: 6.87
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.21
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-methyloxane-2-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]-2-methyloxane-2-carboxamide (CID 167011406) 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-methyloxane-2-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]-2-methyloxane-2-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]-2-methyloxane-2-carboxamide is CC1(C(=O)Nc2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)CCCCO1.

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-methyloxane-2-carboxamide?

The InChIKey is CVTBLBKTWPPLKV-IKAFLCQNSA-N. The full InChI is InChI=1S/C36H41ClFN5O4/c1-36(14-2-3-17-47-36)35(44)39-27-9-10-32-31(20-27)40-33(43(32)21-28-13-18-45-28)22-42-15-11-24(12-16-42)30-5-4-6-34(41-30)46-23-25-7-8-26(37)19-29(25)38/h4-10,19-20,24,28H,2-3,11-18,21-23H2,1H3,(H,39,44)/t28-,36?/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-methyloxane-2-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]-2-methyloxane-2-carboxamide has a molecular weight of 662.21 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-methyloxane-2-carboxamide is sourced from PubChem (CID 167011406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).