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

C₂₇H₂₆ClFN₄O₃ — CID 134611157

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid (PubChem CID 134611157) has the molecular formula C₂₇H₂₆ClFN₄O₃ and a molecular weight of 508.98 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
• PubChem CID: 134611157
• Molecular Formula: C₂₇H₂₆ClFN₄O₃
• Molecular Weight: 508.98 g/mol
• Exact Mass: 508.17
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
• SMILES: Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C27H26ClFN4O3/c1-32-24-13-18(27(34)35)6-8-23(24)30-25(32)15-33-11-9-17(10-12-33)22-3-2-4-26(31-22)36-16-19-5-7-20(28)14-21(19)29/h2-8,13-14,17H,9-12,15-16H2,1H3,(H,34,35)
• InChIKey: GVBZZYXNJYZMGA-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.98
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid (CID 134611157) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid is Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21.

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

The InChIKey is GVBZZYXNJYZMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O3/c1-32-24-13-18(27(34)35)6-8-23(24)30-25(32)15-33-11-9-17(10-12-33)22-3-2-4-26(31-22)36-16-19-5-7-20(28)14-21(19)29/h2-8,13-14,17H,9-12,15-16H2,1H3,(H,34,35).

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid has a molecular weight of 508.98 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 134611157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134611157 — identifiers, structure, computed properties (public domain)

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