2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C32H29ClF2N4O4 — CID 174239279

About 2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 174239279) has the molecular formula C32H29ClF2N4O4 and a molecular weight of 607.06 g/mol. Its IUPAC name is 2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 174239279
• Molecular Formula: C32H29ClF2N4O4
• Molecular Weight: 607.06 g/mol
• Exact Mass: 606.18
• IUPAC Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCN(c4cccc5c4OC(c4ccc(Cl)cc4F)C=C5F)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C32H29ClF2N4O4/c33-20-5-6-22(24(34)15-20)29-16-25(35)23-2-1-3-27(31(23)43-29)38-11-9-37(10-12-38)18-30-36-26-7-4-19(32(40)41)14-28(26)39(30)17-21-8-13-42-21/h1-7,14-16,21,29H,8-13,17-18H2,(H,40,41)
• InChIKey: DDDZFYADYWNJRJ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 80.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.06
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 174239279) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCN(c4cccc5c4OC(c4ccc(Cl)cc4F)C=C5F)CC3)n(CC3CCO3)c2c1.

What is the InChIKey of 2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is DDDZFYADYWNJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF2N4O4/c33-20-5-6-22(24(34)15-20)29-16-25(35)23-2-1-3-27(31(23)43-29)38-11-9-37(10-12-38)18-30-36-26-7-4-19(32(40)41)14-28(26)39(30)17-21-8-13-42-21/h1-7,14-16,21,29H,8-13,17-18H2,(H,40,41).

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

2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 607.06 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 174239279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).