N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C33H34Cl3N3O2 — CID 15746876

About N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 15746876) has the molecular formula C33H34Cl3N3O2 and a molecular weight of 611.01 g/mol. Its IUPAC name is N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 15746876
• Molecular Formula: C33H34Cl3N3O2
• Molecular Weight: 611.01 g/mol
• Exact Mass: 609.17
• IUPAC Name: N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)NCC(CCN1CCC(Cc2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C33H34Cl3N3O2/c1-22-31(32(38-41-22)27-9-5-6-10-28(27)34)33(40)37-21-26(25-11-12-29(35)30(36)20-25)15-18-39-16-13-24(14-17-39)19-23-7-3-2-4-8-23/h2-12,20,24,26H,13-19,21H2,1H3,(H,37,40)
• InChIKey: YHQJQFRFLNXOOK-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 58.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.01
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 15746876) is N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)NCC(CCN1CCC(Cc2ccccc2)CC1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is YHQJQFRFLNXOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl3N3O2/c1-22-31(32(38-41-22)27-9-5-6-10-28(27)34)33(40)37-21-26(25-11-12-29(35)30(36)20-25)15-18-39-16-13-24(14-17-39)19-23-7-3-2-4-8-23/h2-12,20,24,26H,13-19,21H2,1H3,(H,37,40).

What are the key properties of N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?

N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 611.01 g/mol, XLogP of 8.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 15746876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).