1-(benzenecarboximidoyl)-3-[2-[3-[(2-chlorophenyl)methylamino]-2-oxo-1H-pyridin-4-yl]-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea

C25H24ClF3N6O2 — CID 178148870

About 1-(benzenecarboximidoyl)-3-[2-[3-[(2-chlorophenyl)methylamino]-2-oxo-1H-pyridin-4-yl]-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea

1-(benzenecarboximidoyl)-3-[2-[3-[(2-chlorophenyl)methylamino]-2-oxo-1H-pyridin-4-yl]-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148870) has the molecular formula C25H24ClF3N6O2 and a molecular weight of 532.95 g/mol. Its IUPAC name is 1-(benzenecarboximidoyl)-3-[2-[3-[(2-chlorophenyl)methylamino]-2-oxo-1H-pyridin-4-yl]-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

• Compound Name: 1-(benzenecarboximidoyl)-3-[2-[3-[(2-chlorophenyl)methylamino]-2-oxo-1H-pyridin-4-yl]-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea
• PubChem CID: 178148870
• Molecular Formula: C25H24ClF3N6O2
• Molecular Weight: 532.95 g/mol
• Exact Mass: 532.16
• IUPAC Name: 1-(benzenecarboximidoyl)-3-[2-[3-[(2-chlorophenyl)methylamino]-2-oxo-1H-pyridin-4-yl]-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea
• SMILES: [H]/N=C(\CNC(=O)N(CCC(F)(F)F)/C(=N/[H])c1ccccc1)c1cc[nH]c(=O)c1NCc1ccccc1Cl
• InChI: InChI=1S/C25H24ClF3N6O2/c26-19-9-5-4-8-17(19)14-33-21-18(10-12-32-23(21)36)20(30)15-34-24(37)35(13-11-25(27,28)29)22(31)16-6-2-1-3-7-16/h1-10,12,30-31,33H,11,13-15H2,(H,32,36)(H,34,37)/b30-20+,31-22+
• InChIKey: RYIWYXZABSMSMP-XVLSOOQYSA-N
• XLogP: 5.00
• TPSA: 124.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.95
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenecarboximidoyl)-3-[2-[3-[(2-chlorophenyl)methylamino]-2-oxo-1H-pyridin-4-yl]-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea?

The IUPAC name of 1-(benzenecarboximidoyl)-3-[2-[3-[(2-chlorophenyl)methylamino]-2-oxo-1H-pyridin-4-yl]-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea (CID 178148870) is 1-(benzenecarboximidoyl)-3-[2-[3-[(2-chlorophenyl)methylamino]-2-oxo-1H-pyridin-4-yl]-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea.

What is the SMILES notation for 1-(benzenecarboximidoyl)-3-[2-[3-[(2-chlorophenyl)methylamino]-2-oxo-1H-pyridin-4-yl]-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea?

The canonical SMILES for 1-(benzenecarboximidoyl)-3-[2-[3-[(2-chlorophenyl)methylamino]-2-oxo-1H-pyridin-4-yl]-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea is [H]/N=C(\CNC(=O)N(CCC(F)(F)F)/C(=N/[H])c1ccccc1)c1cc[nH]c(=O)c1NCc1ccccc1Cl.

What is the InChIKey of 1-(benzenecarboximidoyl)-3-[2-[3-[(2-chlorophenyl)methylamino]-2-oxo-1H-pyridin-4-yl]-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea?

The InChIKey is RYIWYXZABSMSMP-XVLSOOQYSA-N. The full InChI is InChI=1S/C25H24ClF3N6O2/c26-19-9-5-4-8-17(19)14-33-21-18(10-12-32-23(21)36)20(30)15-34-24(37)35(13-11-25(27,28)29)22(31)16-6-2-1-3-7-16/h1-10,12,30-31,33H,11,13-15H2,(H,32,36)(H,34,37)/b30-20+,31-22+.

What are the key properties of 1-(benzenecarboximidoyl)-3-[2-[3-[(2-chlorophenyl)methylamino]-2-oxo-1H-pyridin-4-yl]-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea?

1-(benzenecarboximidoyl)-3-[2-[3-[(2-chlorophenyl)methylamino]-2-oxo-1H-pyridin-4-yl]-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 532.95 g/mol, XLogP of 5.00, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenecarboximidoyl)-3-[2-[3-[(2-chlorophenyl)methylamino]-2-oxo-1H-pyridin-4-yl]-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).