2-[3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid

C34H43ClN4O2 — CID 20664241

About 2-[3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid

2-[3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid (PubChem CID 20664241) has the molecular formula C34H43ClN4O2 and a molecular weight of 575.20 g/mol. Its IUPAC name is 2-[3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
• PubChem CID: 20664241
• Molecular Formula: C34H43ClN4O2
• Molecular Weight: 575.20 g/mol
• Exact Mass: 574.31
• IUPAC Name: 2-[3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
• SMILES: Cc1cccc(C2CN(C(CC3CCC3)C(=O)O)CC2CN2CCC(c3[nH]c(Cc4ccccc4)nc3Cl)CC2)c1
• InChI: InChI=1S/C34H43ClN4O2/c1-23-7-5-12-27(17-23)29-22-39(30(34(40)41)18-24-10-6-11-24)21-28(29)20-38-15-13-26(14-16-38)32-33(35)37-31(36-32)19-25-8-3-2-4-9-25/h2-5,7-9,12,17,24,26,28-30H,6,10-11,13-16,18-22H2,1H3,(H,36,37)(H,40,41)
• InChIKey: XQPHKIPHMBOIGA-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 72.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.20
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?

The IUPAC name of 2-[3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid (CID 20664241) is 2-[3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid.

What is the SMILES notation for 2-[3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?

The canonical SMILES for 2-[3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid is Cc1cccc(C2CN(C(CC3CCC3)C(=O)O)CC2CN2CCC(c3[nH]c(Cc4ccccc4)nc3Cl)CC2)c1.

What is the InChIKey of 2-[3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?

The InChIKey is XQPHKIPHMBOIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43ClN4O2/c1-23-7-5-12-27(17-23)29-22-39(30(34(40)41)18-24-10-6-11-24)21-28(29)20-38-15-13-26(14-16-38)32-33(35)37-31(36-32)19-25-8-3-2-4-9-25/h2-5,7-9,12,17,24,26,28-30H,6,10-11,13-16,18-22H2,1H3,(H,36,37)(H,40,41).

What are the key properties of 2-[3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?

2-[3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid has a molecular weight of 575.20 g/mol, XLogP of 6.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid is sourced from PubChem (CID 20664241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).