N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[1-(2-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide

C25H30F3N5O4 — CID 175162031

About N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[1-(2-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide

N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[1-(2-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide (PubChem CID 175162031) has the molecular formula C25H30F3N5O4 and a molecular weight of 521.54 g/mol. Its IUPAC name is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[1-(2-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[1-(2-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide
• PubChem CID: 175162031
• Molecular Formula: C25H30F3N5O4
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.22
• IUPAC Name: N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[1-(2-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide
• SMILES: COc1ccccc1C(C)N(Cc1ccc(C(=O)NNC(=O)C(F)F)cc1F)C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C25H30F3N5O4/c1-16(19-6-4-5-7-21(19)37-3)33(25(36)32-12-10-31(2)11-13-32)15-18-9-8-17(14-20(18)26)23(34)29-30-24(35)22(27)28/h4-9,14,16,22H,10-13,15H2,1-3H3,(H,29,34)(H,30,35)
• InChIKey: QEBMAQXQZMPCBD-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[1-(2-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide?

The IUPAC name of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[1-(2-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide (CID 175162031) is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[1-(2-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide.

What is the SMILES notation for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[1-(2-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide?

The canonical SMILES for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[1-(2-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide is COc1ccccc1C(C)N(Cc1ccc(C(=O)NNC(=O)C(F)F)cc1F)C(=O)N1CCN(C)CC1.

What is the InChIKey of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[1-(2-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide?

The InChIKey is QEBMAQXQZMPCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O4/c1-16(19-6-4-5-7-21(19)37-3)33(25(36)32-12-10-31(2)11-13-32)15-18-9-8-17(14-20(18)26)23(34)29-30-24(35)22(27)28/h4-9,14,16,22H,10-13,15H2,1-3H3,(H,29,34)(H,30,35).

What are the key properties of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[1-(2-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide?

N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[1-(2-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 521.54 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[1-(2-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 175162031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).