2-[hydroxy(diphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazole-5-carboxylic acid

C31H33N3O5 — CID 118515965

About 2-[hydroxy(diphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazole-5-carboxylic acid

2-[hydroxy(diphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazole-5-carboxylic acid (PubChem CID 118515965) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is 2-[hydroxy(diphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[hydroxy(diphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazole-5-carboxylic acid
• PubChem CID: 118515965
• Molecular Formula: C31H33N3O5
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.24
• IUPAC Name: 2-[hydroxy(diphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazole-5-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC(n2c(C(O)(c3ccccc3)c3ccccc3)nc3ccc(C(=O)O)cc32)CC1
• InChI: InChI=1S/C31H33N3O5/c1-30(2,3)39-29(37)33-18-16-24(17-19-33)34-26-20-21(27(35)36)14-15-25(26)32-28(34)31(38,22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,20,24,38H,16-19H2,1-3H3,(H,35,36)
• InChIKey: YZMJCKIBJWECKE-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 104.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(diphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[hydroxy(diphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazole-5-carboxylic acid (CID 118515965) is 2-[hydroxy(diphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[hydroxy(diphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[hydroxy(diphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazole-5-carboxylic acid is CC(C)(C)OC(=O)N1CCC(n2c(C(O)(c3ccccc3)c3ccccc3)nc3ccc(C(=O)O)cc32)CC1.

What is the InChIKey of 2-[hydroxy(diphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazole-5-carboxylic acid?

The InChIKey is YZMJCKIBJWECKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-30(2,3)39-29(37)33-18-16-24(17-19-33)34-26-20-21(27(35)36)14-15-25(26)32-28(34)31(38,22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,20,24,38H,16-19H2,1-3H3,(H,35,36).

What are the key properties of 2-[hydroxy(diphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazole-5-carboxylic acid?

2-[hydroxy(diphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazole-5-carboxylic acid has a molecular weight of 527.62 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy(diphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 118515965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).