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

C₃₀H₂₇ClFN₅O₄ — CID 134611032

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,2-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 134611032) has the molecular formula C₃₀H₂₇ClFN₅O₄ and a molecular weight of 576.03 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,2-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,2-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 134611032
• Molecular Formula: C₃₀H₂₇ClFN₅O₄
• Molecular Weight: 576.03 g/mol
• Exact Mass: 575.17
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,2-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(Cc3ccno3)c2c1
• InChI: InChI=1S/C30H27ClFN5O4/c31-22-6-4-21(24(32)15-22)18-40-29-3-1-2-25(35-29)19-9-12-36(13-10-19)17-28-34-26-7-5-20(30(38)39)14-27(26)37(28)16-23-8-11-33-41-23/h1-8,11,14-15,19H,9-10,12-13,16-18H2,(H,38,39)
• InChIKey: JHTWEGZYAKIQIS-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 106.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.03
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
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]-3-(1,2-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,2-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid (CID 134611032) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,2-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,2-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(Cc3ccno3)c2c1.

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

The InChIKey is JHTWEGZYAKIQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN5O4/c31-22-6-4-21(24(32)15-22)18-40-29-3-1-2-25(35-29)19-9-12-36(13-10-19)17-28-34-26-7-5-20(30(38)39)14-27(26)37(28)16-23-8-11-33-41-23/h1-8,11,14-15,19H,9-10,12-13,16-18H2,(H,38,39).

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,2-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 576.03 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 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]-3-(1,2-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 134611032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134611032 — identifiers, structure, computed properties (public domain)

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