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

C35H41ClFN5O4 — CID 139208595

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 139208595) has the molecular formula C35H41ClFN5O4 and a molecular weight of 650.20 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]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-methoxyethyl)piperidin-4-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 139208595
• Molecular Formula: C35H41ClFN5O4
• Molecular Weight: 650.20 g/mol
• Exact Mass: 649.28
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: COCCN1CCC(Cn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)CC1
• InChI: InChI=1S/C35H41ClFN5O4/c1-45-18-17-40-13-9-24(10-14-40)21-42-32-19-26(35(43)44)6-8-31(32)38-33(42)22-41-15-11-25(12-16-41)30-3-2-4-34(39-30)46-23-27-5-7-28(36)20-29(27)37/h2-8,19-20,24-25H,9-18,21-23H2,1H3,(H,43,44)
• InChIKey: JWNTZMOCHBONLV-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 92.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.20
LogP ≤ 5	6.24
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-methoxyethyl)piperidin-4-yl]methyl]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-methoxyethyl)piperidin-4-yl]methyl]benzimidazole-5-carboxylic acid (CID 139208595) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]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-methoxyethyl)piperidin-4-yl]methyl]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-methoxyethyl)piperidin-4-yl]methyl]benzimidazole-5-carboxylic acid is COCCN1CCC(Cn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)CC1.

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

The InChIKey is JWNTZMOCHBONLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClFN5O4/c1-45-18-17-40-13-9-24(10-14-40)21-42-32-19-26(35(43)44)6-8-31(32)38-33(42)22-41-15-11-25(12-16-41)30-3-2-4-34(39-30)46-23-27-5-7-28(36)20-29(27)37/h2-8,19-20,24-25H,9-18,21-23H2,1H3,(H,43,44).

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 650.20 g/mol, XLogP of 6.24, 12 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-methoxyethyl)piperidin-4-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).