4-[2-[(4-fluorophenyl)methyl-(3,5,5-trimethylhexanoyl)amino]ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide

C30H43FN4O2 — CID 42709612

About 4-[2-[(4-fluorophenyl)methyl-(3,5,5-trimethylhexanoyl)amino]ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide

4-[2-[(4-fluorophenyl)methyl-(3,5,5-trimethylhexanoyl)amino]ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide (PubChem CID 42709612) has the molecular formula C30H43FN4O2 and a molecular weight of 510.70 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methyl-(3,5,5-trimethylhexanoyl)amino]ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[(4-fluorophenyl)methyl-(3,5,5-trimethylhexanoyl)amino]ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
• PubChem CID: 42709612
• Molecular Formula: C30H43FN4O2
• Molecular Weight: 510.70 g/mol
• Exact Mass: 510.34
• IUPAC Name: 4-[2-[(4-fluorophenyl)methyl-(3,5,5-trimethylhexanoyl)amino]ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CCN(CCN(Cc3ccc(F)cc3)C(=O)CC(C)CC(C)(C)C)CC2)cc1
• InChI: InChI=1S/C30H43FN4O2/c1-23-6-12-27(13-7-23)32-29(37)34-17-14-33(15-18-34)16-19-35(22-25-8-10-26(31)11-9-25)28(36)20-24(2)21-30(3,4)5/h6-13,24H,14-22H2,1-5H3,(H,32,37)
• InChIKey: PMWXHSBHEAYPMC-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.70
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)methyl-(3,5,5-trimethylhexanoyl)amino]ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[2-[(4-fluorophenyl)methyl-(3,5,5-trimethylhexanoyl)amino]ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide (CID 42709612) is 4-[2-[(4-fluorophenyl)methyl-(3,5,5-trimethylhexanoyl)amino]ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[2-[(4-fluorophenyl)methyl-(3,5,5-trimethylhexanoyl)amino]ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[2-[(4-fluorophenyl)methyl-(3,5,5-trimethylhexanoyl)amino]ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(CCN(Cc3ccc(F)cc3)C(=O)CC(C)CC(C)(C)C)CC2)cc1.

What is the InChIKey of 4-[2-[(4-fluorophenyl)methyl-(3,5,5-trimethylhexanoyl)amino]ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide?

The InChIKey is PMWXHSBHEAYPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FN4O2/c1-23-6-12-27(13-7-23)32-29(37)34-17-14-33(15-18-34)16-19-35(22-25-8-10-26(31)11-9-25)28(36)20-24(2)21-30(3,4)5/h6-13,24H,14-22H2,1-5H3,(H,32,37).

What are the key properties of 4-[2-[(4-fluorophenyl)methyl-(3,5,5-trimethylhexanoyl)amino]ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide?

4-[2-[(4-fluorophenyl)methyl-(3,5,5-trimethylhexanoyl)amino]ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 510.70 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(4-fluorophenyl)methyl-(3,5,5-trimethylhexanoyl)amino]ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42709612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).