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

C31H29ClFN5O4 — CID 139208618

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 139208618) has the molecular formula C31H29ClFN5O4 and a molecular weight of 590.06 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(5-methyl-1,2-oxazol-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-[(5-methyl-1,2-oxazol-3-yl)methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 139208618
• Molecular Formula: C31H29ClFN5O4
• Molecular Weight: 590.06 g/mol
• Exact Mass: 589.19
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]benzimidazole-5-carboxylic acid
• SMILES: Cc1cc(Cn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)no1
• InChI: InChI=1S/C31H29ClFN5O4/c1-19-13-24(36-42-19)16-38-28-14-21(31(39)40)6-8-27(28)34-29(38)17-37-11-9-20(10-12-37)26-3-2-4-30(35-26)41-18-22-5-7-23(32)15-25(22)33/h2-8,13-15,20H,9-12,16-18H2,1H3,(H,39,40)
• InChIKey: ZSURQMMETHQHKY-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 106.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.06
LogP ≤ 5	6.23
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-[(5-methyl-1,2-oxazol-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-[(5-methyl-1,2-oxazol-3-yl)methyl]benzimidazole-5-carboxylic acid (CID 139208618) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(5-methyl-1,2-oxazol-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-[(5-methyl-1,2-oxazol-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-[(5-methyl-1,2-oxazol-3-yl)methyl]benzimidazole-5-carboxylic acid is Cc1cc(Cn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)no1.

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

The InChIKey is ZSURQMMETHQHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN5O4/c1-19-13-24(36-42-19)16-38-28-14-21(31(39)40)6-8-27(28)34-29(38)17-37-11-9-20(10-12-37)26-3-2-4-30(35-26)41-18-22-5-7-23(32)15-25(22)33/h2-8,13-15,20H,9-12,16-18H2,1H3,(H,39,40).

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 590.06 g/mol, XLogP of 6.23, 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-[(5-methyl-1,2-oxazol-3-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).