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

C32H33ClFN7O3 — CID 139208504

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(4-propyl-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-propyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 139208504) has the molecular formula C32H33ClFN7O3 and a molecular weight of 618.11 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(4-propyl-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-propyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 139208504
• Molecular Formula: C32H33ClFN7O3
• Molecular Weight: 618.11 g/mol
• Exact Mass: 617.23
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(4-propyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid
• SMILES: CCCn1cnnc1Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C32H33ClFN7O3/c1-2-12-40-20-35-38-30(40)18-41-28-15-22(32(42)43)7-9-27(28)36-29(41)17-39-13-10-21(11-14-39)26-4-3-5-31(37-26)44-19-23-6-8-24(33)16-25(23)34/h3-9,15-16,20-21H,2,10-14,17-19H2,1H3,(H,42,43)
• InChIKey: FEWIYJXTSGMYMV-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 111.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.11
LogP ≤ 5	5.93
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]piperidin-1-yl]methyl]-3-[(4-propyl-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-propyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid (CID 139208504) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(4-propyl-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-propyl-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-propyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid is CCCn1cnnc1Cn1c(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-propyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid?

The InChIKey is FEWIYJXTSGMYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN7O3/c1-2-12-40-20-35-38-30(40)18-41-28-15-22(32(42)43)7-9-27(28)36-29(41)17-39-13-10-21(11-14-39)26-4-3-5-31(37-26)44-19-23-6-8-24(33)16-25(23)34/h3-9,15-16,20-21H,2,10-14,17-19H2,1H3,(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-propyl-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-propyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 618.11 g/mol, XLogP of 5.93, 11 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]piperidin-1-yl]methyl]-3-[(4-propyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).