2-[[4-[(2R)-4-chloro-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C33H30Cl2FN3O4 — CID 167451338

About 2-[[4-[(2R)-4-chloro-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[(2R)-4-chloro-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 167451338) has the molecular formula C33H30Cl2FN3O4 and a molecular weight of 622.52 g/mol. Its IUPAC name is 2-[[4-[(2R)-4-chloro-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2R)-4-chloro-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 167451338
• Molecular Formula: C33H30Cl2FN3O4
• Molecular Weight: 622.52 g/mol
• Exact Mass: 621.16
• IUPAC Name: 2-[[4-[(2R)-4-chloro-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(c4cccc5c4O[C@@H](c4ccc(Cl)cc4F)C=C5Cl)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C33H30Cl2FN3O4/c34-21-5-6-25(27(36)15-21)30-16-26(35)24-3-1-2-23(32(24)43-30)19-8-11-38(12-9-19)18-31-37-28-7-4-20(33(40)41)14-29(28)39(31)17-22-10-13-42-22/h1-7,14-16,19,22,30H,8-13,17-18H2,(H,40,41)/t22-,30+/m0/s1
• InChIKey: UCNBFEDNAVFPJO-SMSORMJASA-N
• XLogP: 7.41
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.52
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[(2R)-4-chloro-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 167451338) is 2-[[4-[(2R)-4-chloro-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[(2R)-4-chloro-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc5c4O[C@@H](c4ccc(Cl)cc4F)C=C5Cl)CC3)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is UCNBFEDNAVFPJO-SMSORMJASA-N. The full InChI is InChI=1S/C33H30Cl2FN3O4/c34-21-5-6-25(27(36)15-21)30-16-26(35)24-3-1-2-23(32(24)43-30)19-8-11-38(12-9-19)18-31-37-28-7-4-20(33(40)41)14-29(28)39(31)17-22-10-13-42-22/h1-7,14-16,19,22,30H,8-13,17-18H2,(H,40,41)/t22-,30+/m0/s1.

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

2-[[4-[(2R)-4-chloro-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 622.52 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2R)-4-chloro-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167451338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).