2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[1-[1-(fluoromethyl)cyclopropyl]ethyl]benzimidazole-5-carboxylic acid

C35H33ClF3N3O3 — CID 175858364

About 2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[1-[1-(fluoromethyl)cyclopropyl]ethyl]benzimidazole-5-carboxylic acid

2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[1-[1-(fluoromethyl)cyclopropyl]ethyl]benzimidazole-5-carboxylic acid (PubChem CID 175858364) has the molecular formula C35H33ClF3N3O3 and a molecular weight of 636.11 g/mol. Its IUPAC name is 2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[1-[1-(fluoromethyl)cyclopropyl]ethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[1-[1-(fluoromethyl)cyclopropyl]ethyl]benzimidazole-5-carboxylic acid
• PubChem CID: 175858364
• Molecular Formula: C35H33ClF3N3O3
• Molecular Weight: 636.11 g/mol
• Exact Mass: 635.22
• IUPAC Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[1-[1-(fluoromethyl)cyclopropyl]ethyl]benzimidazole-5-carboxylic acid
• SMILES: CC(n1c(CN2CCC(c3cccc4c3OC(c3ccc(Cl)cc3F)C=C4F)CC2)nc2ccc(C(=O)O)cc21)C1(CF)CC1
• InChI: InChI=1S/C35H33ClF3N3O3/c1-20(35(19-37)11-12-35)42-30-15-22(34(43)44)5-8-29(30)40-32(42)18-41-13-9-21(10-14-41)24-3-2-4-26-28(39)17-31(45-33(24)26)25-7-6-23(36)16-27(25)38/h2-8,15-17,20-21,31H,9-14,18-19H2,1H3,(H,43,44)
• InChIKey: CFUXGBFNUZJFRQ-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.11
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[1-[1-(fluoromethyl)cyclopropyl]ethyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[1-[1-(fluoromethyl)cyclopropyl]ethyl]benzimidazole-5-carboxylic acid (CID 175858364) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[1-[1-(fluoromethyl)cyclopropyl]ethyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[1-[1-(fluoromethyl)cyclopropyl]ethyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[1-[1-(fluoromethyl)cyclopropyl]ethyl]benzimidazole-5-carboxylic acid is CC(n1c(CN2CCC(c3cccc4c3OC(c3ccc(Cl)cc3F)C=C4F)CC2)nc2ccc(C(=O)O)cc21)C1(CF)CC1.

What is the InChIKey of 2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[1-[1-(fluoromethyl)cyclopropyl]ethyl]benzimidazole-5-carboxylic acid?

The InChIKey is CFUXGBFNUZJFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClF3N3O3/c1-20(35(19-37)11-12-35)42-30-15-22(34(43)44)5-8-29(30)40-32(42)18-41-13-9-21(10-14-41)24-3-2-4-26-28(39)17-31(45-33(24)26)25-7-6-23(36)16-27(25)38/h2-8,15-17,20-21,31H,9-14,18-19H2,1H3,(H,43,44).

What are the key properties of 2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[1-[1-(fluoromethyl)cyclopropyl]ethyl]benzimidazole-5-carboxylic acid?

2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[1-[1-(fluoromethyl)cyclopropyl]ethyl]benzimidazole-5-carboxylic acid has a molecular weight of 636.11 g/mol, XLogP of 8.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[1-[1-(fluoromethyl)cyclopropyl]ethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175858364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).