1-[4-[C-[2-amino-2-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]-N-methylcarbonimidoyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C29H30ClF3N6O — CID 162604257

About 1-[4-[C-[2-amino-2-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]-N-methylcarbonimidoyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[4-[C-[2-amino-2-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]-N-methylcarbonimidoyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 162604257) has the molecular formula C29H30ClF3N6O and a molecular weight of 571.05 g/mol. Its IUPAC name is 1-[4-[C-[2-amino-2-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]-N-methylcarbonimidoyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[C-[2-amino-2-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]-N-methylcarbonimidoyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 162604257
• Molecular Formula: C29H30ClF3N6O
• Molecular Weight: 571.05 g/mol
• Exact Mass: 570.21
• IUPAC Name: 1-[4-[C-[2-amino-2-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]-N-methylcarbonimidoyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
• SMILES: C/N=C(/C=C(N)c1cccc(N2CCN(C)CC2)c1)c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C29H30ClF3N6O/c1-35-27(18-26(34)20-4-3-5-23(16-20)39-14-12-38(2)13-15-39)19-6-8-21(9-7-19)36-28(40)37-22-10-11-25(30)24(17-22)29(31,32)33/h3-11,16-18H,12-15,34H2,1-2H3,(H2,36,37,40)/b26-18?,35-27-
• InChIKey: LZRRDIJMJIZGPU-GCLRRIMKSA-N
• XLogP: 6.17
• TPSA: 85.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.05
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[C-[2-amino-2-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]-N-methylcarbonimidoyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[C-[2-amino-2-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]-N-methylcarbonimidoyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 162604257) is 1-[4-[C-[2-amino-2-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]-N-methylcarbonimidoyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[C-[2-amino-2-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]-N-methylcarbonimidoyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[C-[2-amino-2-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]-N-methylcarbonimidoyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is C/N=C(/C=C(N)c1cccc(N2CCN(C)CC2)c1)c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.

What is the InChIKey of 1-[4-[C-[2-amino-2-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]-N-methylcarbonimidoyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

The InChIKey is LZRRDIJMJIZGPU-GCLRRIMKSA-N. The full InChI is InChI=1S/C29H30ClF3N6O/c1-35-27(18-26(34)20-4-3-5-23(16-20)39-14-12-38(2)13-15-39)19-6-8-21(9-7-19)36-28(40)37-22-10-11-25(30)24(17-22)29(31,32)33/h3-11,16-18H,12-15,34H2,1-2H3,(H2,36,37,40)/b26-18?,35-27-.

What are the key properties of 1-[4-[C-[2-amino-2-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]-N-methylcarbonimidoyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

1-[4-[C-[2-amino-2-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]-N-methylcarbonimidoyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 571.05 g/mol, XLogP of 6.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[C-[2-amino-2-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]-N-methylcarbonimidoyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 162604257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).