2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxamide

C29H27ClFN7O3 — CID 172528280

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxamide

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 172528280) has the molecular formula C29H27ClFN7O3 and a molecular weight of 576.03 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxamide
• PubChem CID: 172528280
• Molecular Formula: C29H27ClFN7O3
• Molecular Weight: 576.03 g/mol
• Exact Mass: 575.18
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxamide
• SMILES: NC(=O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(Cc3ncco3)c2c1
• InChI: InChI=1S/C29H27ClFN7O3/c30-21-6-4-20(22(31)15-21)18-41-27-3-1-2-25(35-27)37-11-9-36(10-12-37)16-26-34-23-7-5-19(29(32)39)14-24(23)38(26)17-28-33-8-13-40-28/h1-8,13-15H,9-12,16-18H2,(H2,32,39)
• InChIKey: BULCVWQBLOJBIL-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 115.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.03
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxamide?

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxamide (CID 172528280) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxamide?

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxamide is NC(=O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(Cc3ncco3)c2c1.

What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxamide?

The InChIKey is BULCVWQBLOJBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN7O3/c30-21-6-4-20(22(31)15-21)18-41-27-3-1-2-25(35-27)37-11-9-36(10-12-37)16-26-34-23-7-5-19(29(32)39)14-24(23)38(26)17-28-33-8-13-40-28/h1-8,13-15H,9-12,16-18H2,(H2,32,39).

What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxamide?

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 576.03 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 172528280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).