4-[2-[2-tert-butyl-4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]-2-hydroxyethyl]piperidine-1-carboxamide

C30H43ClN4O2 — CID 142219801

About 4-[2-[2-tert-butyl-4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]-2-hydroxyethyl]piperidine-1-carboxamide

4-[2-[2-tert-butyl-4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]-2-hydroxyethyl]piperidine-1-carboxamide (PubChem CID 142219801) has the molecular formula C30H43ClN4O2 and a molecular weight of 527.15 g/mol. Its IUPAC name is 4-[2-[2-tert-butyl-4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]-2-hydroxyethyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[2-tert-butyl-4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]-2-hydroxyethyl]piperidine-1-carboxamide
• PubChem CID: 142219801
• Molecular Formula: C30H43ClN4O2
• Molecular Weight: 527.15 g/mol
• Exact Mass: 526.31
• IUPAC Name: 4-[2-[2-tert-butyl-4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]-2-hydroxyethyl]piperidine-1-carboxamide
• SMILES: Cc1ccc(C(c2ccc(Cl)cc2)N2CCN(C(O)CC3CCN(C(N)=O)CC3)C(C(C)(C)C)C2)cc1
• InChI: InChI=1S/C30H43ClN4O2/c1-21-5-7-23(8-6-21)28(24-9-11-25(31)12-10-24)34-17-18-35(26(20-34)30(2,3)4)27(36)19-22-13-15-33(16-14-22)29(32)37/h5-12,22,26-28,36H,13-20H2,1-4H3,(H2,32,37)
• InChIKey: CSMADIAWGIUVAF-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 73.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.15
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-tert-butyl-4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]-2-hydroxyethyl]piperidine-1-carboxamide?

The IUPAC name of 4-[2-[2-tert-butyl-4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]-2-hydroxyethyl]piperidine-1-carboxamide (CID 142219801) is 4-[2-[2-tert-butyl-4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]-2-hydroxyethyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[2-[2-tert-butyl-4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]-2-hydroxyethyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[2-[2-tert-butyl-4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]-2-hydroxyethyl]piperidine-1-carboxamide is Cc1ccc(C(c2ccc(Cl)cc2)N2CCN(C(O)CC3CCN(C(N)=O)CC3)C(C(C)(C)C)C2)cc1.

What is the InChIKey of 4-[2-[2-tert-butyl-4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]-2-hydroxyethyl]piperidine-1-carboxamide?

The InChIKey is CSMADIAWGIUVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43ClN4O2/c1-21-5-7-23(8-6-21)28(24-9-11-25(31)12-10-24)34-17-18-35(26(20-34)30(2,3)4)27(36)19-22-13-15-33(16-14-22)29(32)37/h5-12,22,26-28,36H,13-20H2,1-4H3,(H2,32,37).

What are the key properties of 4-[2-[2-tert-butyl-4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]-2-hydroxyethyl]piperidine-1-carboxamide?

4-[2-[2-tert-butyl-4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]-2-hydroxyethyl]piperidine-1-carboxamide has a molecular weight of 527.15 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-tert-butyl-4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]-2-hydroxyethyl]piperidine-1-carboxamide is sourced from PubChem (CID 142219801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).