N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-methylbenzimidazol-5-yl]oxetane-2-carboxamide

C30H31ClFN5O3 — CID 167010595

About N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-methylbenzimidazol-5-yl]oxetane-2-carboxamide

N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-methylbenzimidazol-5-yl]oxetane-2-carboxamide (PubChem CID 167010595) has the molecular formula C30H31ClFN5O3 and a molecular weight of 564.06 g/mol. Its IUPAC name is N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-methylbenzimidazol-5-yl]oxetane-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-methylbenzimidazol-5-yl]oxetane-2-carboxamide
• PubChem CID: 167010595
• Molecular Formula: C30H31ClFN5O3
• Molecular Weight: 564.06 g/mol
• Exact Mass: 563.21
• IUPAC Name: N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-methylbenzimidazol-5-yl]oxetane-2-carboxamide
• SMILES: Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(NC(=O)C3CCO3)ccc21
• InChI: InChI=1S/C30H31ClFN5O3/c1-36-26-8-7-22(33-30(38)27-11-14-39-27)16-25(26)34-28(36)17-37-12-9-19(10-13-37)24-3-2-4-29(35-24)40-18-20-5-6-21(31)15-23(20)32/h2-8,15-16,19,27H,9-14,17-18H2,1H3,(H,33,38)
• InChIKey: NIXOJESFMLUDJU-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.06
LogP ≤ 5	5.45
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-methylbenzimidazol-5-yl]oxetane-2-carboxamide?

The IUPAC name of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-methylbenzimidazol-5-yl]oxetane-2-carboxamide (CID 167010595) is N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-methylbenzimidazol-5-yl]oxetane-2-carboxamide.

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

The canonical SMILES for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-methylbenzimidazol-5-yl]oxetane-2-carboxamide is Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(NC(=O)C3CCO3)ccc21.

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

The InChIKey is NIXOJESFMLUDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5O3/c1-36-26-8-7-22(33-30(38)27-11-14-39-27)16-25(26)34-28(36)17-37-12-9-19(10-13-37)24-3-2-4-29(35-24)40-18-20-5-6-21(31)15-23(20)32/h2-8,15-16,19,27H,9-14,17-18H2,1H3,(H,33,38).

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

N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-methylbenzimidazol-5-yl]oxetane-2-carboxamide has a molecular weight of 564.06 g/mol, XLogP of 5.45, 8 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-methylbenzimidazol-5-yl]oxetane-2-carboxamide is sourced from PubChem (CID 167010595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).