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

C32H31ClFN5O4 — CID 139208638

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 139208638) has the molecular formula C32H31ClFN5O4 and a molecular weight of 604.08 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(2,5-dimethyl-1,3-oxazol-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-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 139208638
• Molecular Formula: C32H31ClFN5O4
• Molecular Weight: 604.08 g/mol
• Exact Mass: 603.20
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]benzimidazole-5-carboxylic acid
• SMILES: Cc1nc(Cn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)c(C)o1
• InChI: InChI=1S/C32H31ClFN5O4/c1-19-28(35-20(2)43-19)16-39-29-14-22(32(40)41)7-9-27(29)36-30(39)17-38-12-10-21(11-13-38)26-4-3-5-31(37-26)42-18-23-6-8-24(33)15-25(23)34/h3-9,14-15,21H,10-13,16-18H2,1-2H3,(H,40,41)
• InChIKey: KPSCTAFMSHBBBU-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 106.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.08
LogP ≤ 5	6.53
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-[(2,5-dimethyl-1,3-oxazol-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-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 139208638) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(2,5-dimethyl-1,3-oxazol-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-[(2,5-dimethyl-1,3-oxazol-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-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]benzimidazole-5-carboxylic acid is Cc1nc(Cn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)c(C)o1.

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

The InChIKey is KPSCTAFMSHBBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN5O4/c1-19-28(35-20(2)43-19)16-39-29-14-22(32(40)41)7-9-27(29)36-30(39)17-38-12-10-21(11-13-38)26-4-3-5-31(37-26)42-18-23-6-8-24(33)15-25(23)34/h3-9,14-15,21H,10-13,16-18H2,1-2H3,(H,40,41).

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 604.08 g/mol, XLogP of 6.53, 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-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).