2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

C31H27ClF4N6O6 — CID 161226617

About 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 161226617) has the molecular formula C31H27ClF4N6O6 and a molecular weight of 691.04 g/mol. Its IUPAC name is 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 161226617
• Molecular Formula: C31H27ClF4N6O6
• Molecular Weight: 691.04 g/mol
• Exact Mass: 690.16
• IUPAC Name: 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)c1ccc2nc(CN3CCC(c4nccnc4OCc4ccc(Cl)cc4F)CC3)n(Cc3cocn3)c2c1
• InChI: InChI=1S/C29H26ClFN6O4.C2HF3O2/c30-21-3-1-20(23(31)12-21)15-41-28-27(32-7-8-33-28)18-5-9-36(10-6-18)14-26-35-24-4-2-19(29(38)39)11-25(24)37(26)13-22-16-40-17-34-22;3-2(4,5)1(6)7/h1-4,7-8,11-12,16-18H,5-6,9-10,13-15H2,(H,38,39);(H,6,7)
• InChIKey: QGHMYUBUBVVEMK-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 156.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.04
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 161226617) is 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccc2nc(CN3CCC(c4nccnc4OCc4ccc(Cl)cc4F)CC3)n(Cc3cocn3)c2c1.

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

The InChIKey is QGHMYUBUBVVEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN6O4.C2HF3O2/c30-21-3-1-20(23(31)12-21)15-41-28-27(32-7-8-33-28)18-5-9-36(10-6-18)14-26-35-24-4-2-19(29(38)39)11-25(24)37(26)13-22-16-40-17-34-22;3-2(4,5)1(6)7/h1-4,7-8,11-12,16-18H,5-6,9-10,13-15H2,(H,38,39);(H,6,7).

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

2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 691.04 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161226617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).