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

C32H33ClFN7O4 — CID 139208602

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 139208602) has the molecular formula C32H33ClFN7O4 and a molecular weight of 634.11 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-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-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 139208602
• Molecular Formula: C32H33ClFN7O4
• Molecular Weight: 634.11 g/mol
• Exact Mass: 633.23
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: COCCn1cnnc1Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C32H33ClFN7O4/c1-44-14-13-40-20-35-38-30(40)18-41-28-15-22(32(42)43)6-8-27(28)36-29(41)17-39-11-9-21(10-12-39)26-3-2-4-31(37-26)45-19-23-5-7-24(33)16-25(23)34/h2-8,15-16,20-21H,9-14,17-19H2,1H3,(H,42,43)
• InChIKey: IPYTXHFHKSBGOB-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 120.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.11
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-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-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]benzimidazole-5-carboxylic acid (CID 139208602) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-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-[[4-(2-methoxyethyl)-1,2,4-triazol-3-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-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]benzimidazole-5-carboxylic acid is COCCn1cnnc1Cn1c(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-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is IPYTXHFHKSBGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN7O4/c1-44-14-13-40-20-35-38-30(40)18-41-28-15-22(32(42)43)6-8-27(28)36-29(41)17-39-11-9-21(10-12-39)26-3-2-4-31(37-26)45-19-23-5-7-24(33)16-25(23)34/h2-8,15-16,20-21H,9-14,17-19H2,1H3,(H,42,43).

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 634.11 g/mol, XLogP of 5.17, 12 rotatable bonds, 1 hydrogen bond donors, and 10 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-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).