4-[4-[[2-[2-methoxyethyl(3-methylbutanoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C28H36F3N5O4 — CID 42675522

About 4-[4-[[2-[2-methoxyethyl(3-methylbutanoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[4-[[2-[2-methoxyethyl(3-methylbutanoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 42675522) has the molecular formula C28H36F3N5O4 and a molecular weight of 563.62 g/mol. Its IUPAC name is 4-[4-[[2-[2-methoxyethyl(3-methylbutanoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[2-[2-methoxyethyl(3-methylbutanoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
• PubChem CID: 42675522
• Molecular Formula: C28H36F3N5O4
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.27
• IUPAC Name: 4-[4-[[2-[2-methoxyethyl(3-methylbutanoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
• SMILES: COCCN(CC(=O)Nc1ccc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1)C(=O)CC(C)C
• InChI: InChI=1S/C28H36F3N5O4/c1-20(2)17-26(38)36(15-16-40-3)19-25(37)32-22-7-9-24(10-8-22)34-11-13-35(14-12-34)27(39)33-23-6-4-5-21(18-23)28(29,30)31/h4-10,18,20H,11-17,19H2,1-3H3,(H,32,37)(H,33,39)
• InChIKey: OWRNQWPVTCHBKQ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[2-methoxyethyl(3-methylbutanoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The IUPAC name of 4-[4-[[2-[2-methoxyethyl(3-methylbutanoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 42675522) is 4-[4-[[2-[2-methoxyethyl(3-methylbutanoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[4-[[2-[2-methoxyethyl(3-methylbutanoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The canonical SMILES for 4-[4-[[2-[2-methoxyethyl(3-methylbutanoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is COCCN(CC(=O)Nc1ccc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1)C(=O)CC(C)C.

What is the InChIKey of 4-[4-[[2-[2-methoxyethyl(3-methylbutanoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The InChIKey is OWRNQWPVTCHBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N5O4/c1-20(2)17-26(38)36(15-16-40-3)19-25(37)32-22-7-9-24(10-8-22)34-11-13-35(14-12-34)27(39)33-23-6-4-5-21(18-23)28(29,30)31/h4-10,18,20H,11-17,19H2,1-3H3,(H,32,37)(H,33,39).

What are the key properties of 4-[4-[[2-[2-methoxyethyl(3-methylbutanoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

4-[4-[[2-[2-methoxyethyl(3-methylbutanoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 563.62 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[2-methoxyethyl(3-methylbutanoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42675522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).