1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea

C25H29F3N4O3 — CID 42706717

About 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea

1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 42706717) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 42706717
• Molecular Formula: C25H29F3N4O3
• Molecular Weight: 490.53 g/mol
• Exact Mass: 490.22
• IUPAC Name: 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: CC(C)C(NC(=O)Nc1ccccc1C(F)(F)F)C(=O)N1CCN(C(=O)c2ccccc2)C(C)C1
• InChI: InChI=1S/C25H29F3N4O3/c1-16(2)21(30-24(35)29-20-12-8-7-11-19(20)25(26,27)28)23(34)31-13-14-32(17(3)15-31)22(33)18-9-5-4-6-10-18/h4-12,16-17,21H,13-15H2,1-3H3,(H2,29,30,35)
• InChIKey: FNLFJDYZVQLZJY-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.53
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea (CID 42706717) is 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea is CC(C)C(NC(=O)Nc1ccccc1C(F)(F)F)C(=O)N1CCN(C(=O)c2ccccc2)C(C)C1.

What is the InChIKey of 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea?

The InChIKey is FNLFJDYZVQLZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c1-16(2)21(30-24(35)29-20-12-8-7-11-19(20)25(26,27)28)23(34)31-13-14-32(17(3)15-31)22(33)18-9-5-4-6-10-18/h4-12,16-17,21H,13-15H2,1-3H3,(H2,29,30,35).

What are the key properties of 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea?

1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 490.53 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42706717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).