3-[(2Z)-2-amino-2-[2-(4,4-difluorocyclohexyl)imino-4-oxocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

C25H30F5N5O3 — CID 178148728

About 3-[(2Z)-2-amino-2-[2-(4,4-difluorocyclohexyl)imino-4-oxocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

3-[(2Z)-2-amino-2-[2-(4,4-difluorocyclohexyl)imino-4-oxocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148728) has the molecular formula C25H30F5N5O3 and a molecular weight of 543.54 g/mol. Its IUPAC name is 3-[(2Z)-2-amino-2-[2-(4,4-difluorocyclohexyl)imino-4-oxocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

• Compound Name: 3-[(2Z)-2-amino-2-[2-(4,4-difluorocyclohexyl)imino-4-oxocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
• PubChem CID: 178148728
• Molecular Formula: C25H30F5N5O3
• Molecular Weight: 543.54 g/mol
• Exact Mass: 543.23
• IUPAC Name: 3-[(2Z)-2-amino-2-[2-(4,4-difluorocyclohexyl)imino-4-oxocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
• SMILES: [H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCC(=O)C\C1=N/C1CCC(F)(F)CC1
• InChI: InChI=1S/C25H30F5N5O3/c26-24(27)9-7-16(8-10-24)34-21-13-18(37)5-6-19(21)20(31)14-33-23(38)35(12-11-25(28,29)30)22(32)15-1-3-17(36)4-2-15/h1-4,16,32,36H,5-14,31H2,(H,33,38)/b20-19-,32-22+,34-21+
• InChIKey: CHDUGYWMRQZWMT-JOLZOCJUSA-N
• XLogP: 4.67
• TPSA: 131.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.54
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 3-[(2Z)-2-amino-2-[2-(4,4-difluorocyclohexyl)imino-4-oxocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The IUPAC name of 3-[(2Z)-2-amino-2-[2-(4,4-difluorocyclohexyl)imino-4-oxocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178148728) is 3-[(2Z)-2-amino-2-[2-(4,4-difluorocyclohexyl)imino-4-oxocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

What is the SMILES notation for 3-[(2Z)-2-amino-2-[2-(4,4-difluorocyclohexyl)imino-4-oxocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The canonical SMILES for 3-[(2Z)-2-amino-2-[2-(4,4-difluorocyclohexyl)imino-4-oxocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is [H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCC(=O)C\C1=N/C1CCC(F)(F)CC1.

What is the InChIKey of 3-[(2Z)-2-amino-2-[2-(4,4-difluorocyclohexyl)imino-4-oxocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The InChIKey is CHDUGYWMRQZWMT-JOLZOCJUSA-N. The full InChI is InChI=1S/C25H30F5N5O3/c26-24(27)9-7-16(8-10-24)34-21-13-18(37)5-6-19(21)20(31)14-33-23(38)35(12-11-25(28,29)30)22(32)15-1-3-17(36)4-2-15/h1-4,16,32,36H,5-14,31H2,(H,33,38)/b20-19-,32-22+,34-21+.

What are the key properties of 3-[(2Z)-2-amino-2-[2-(4,4-difluorocyclohexyl)imino-4-oxocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

3-[(2Z)-2-amino-2-[2-(4,4-difluorocyclohexyl)imino-4-oxocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 543.54 g/mol, XLogP of 4.67, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-amino-2-[2-(4,4-difluorocyclohexyl)imino-4-oxocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).