3-[(2E)-2-[3-[1-(4-chlorophenyl)propylimino]piperidin-4-ylidene]propyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

C28H33ClF3N5O2 — CID 178148932

About 3-[(2E)-2-[3-[1-(4-chlorophenyl)propylimino]piperidin-4-ylidene]propyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

3-[(2E)-2-[3-[1-(4-chlorophenyl)propylimino]piperidin-4-ylidene]propyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148932) has the molecular formula C28H33ClF3N5O2 and a molecular weight of 564.05 g/mol. Its IUPAC name is 3-[(2E)-2-[3-[1-(4-chlorophenyl)propylimino]piperidin-4-ylidene]propyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

• Compound Name: 3-[(2E)-2-[3-[1-(4-chlorophenyl)propylimino]piperidin-4-ylidene]propyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
• PubChem CID: 178148932
• Molecular Formula: C28H33ClF3N5O2
• Molecular Weight: 564.05 g/mol
• Exact Mass: 563.23
• IUPAC Name: 3-[(2E)-2-[3-[1-(4-chlorophenyl)propylimino]piperidin-4-ylidene]propyl]-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(C)=C1\CCNC\C1=N/C(CC)c1ccc(Cl)cc1
• InChI: InChI=1S/C28H33ClF3N5O2/c1-3-24(19-4-8-21(29)9-5-19)36-25-17-34-14-12-23(25)18(2)16-35-27(39)37(15-13-28(30,31)32)26(33)20-6-10-22(38)11-7-20/h4-11,24,33-34,38H,3,12-17H2,1-2H3,(H,35,39)/b23-18+,33-26+,36-25+
• InChIKey: WJYVIBNGDSEHRO-BHHCVGCPSA-N
• XLogP: 6.24
• TPSA: 100.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.05
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
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 3-[(2E)-2-[3-[1-(4-chlorophenyl)propylimino]piperidin-4-ylidene]propyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The IUPAC name of 3-[(2E)-2-[3-[1-(4-chlorophenyl)propylimino]piperidin-4-ylidene]propyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178148932) is 3-[(2E)-2-[3-[1-(4-chlorophenyl)propylimino]piperidin-4-ylidene]propyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

What is the SMILES notation for 3-[(2E)-2-[3-[1-(4-chlorophenyl)propylimino]piperidin-4-ylidene]propyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The canonical SMILES for 3-[(2E)-2-[3-[1-(4-chlorophenyl)propylimino]piperidin-4-ylidene]propyl]-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(C)=C1\CCNC\C1=N/C(CC)c1ccc(Cl)cc1.

What is the InChIKey of 3-[(2E)-2-[3-[1-(4-chlorophenyl)propylimino]piperidin-4-ylidene]propyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The InChIKey is WJYVIBNGDSEHRO-BHHCVGCPSA-N. The full InChI is InChI=1S/C28H33ClF3N5O2/c1-3-24(19-4-8-21(29)9-5-19)36-25-17-34-14-12-23(25)18(2)16-35-27(39)37(15-13-28(30,31)32)26(33)20-6-10-22(38)11-7-20/h4-11,24,33-34,38H,3,12-17H2,1-2H3,(H,35,39)/b23-18+,33-26+,36-25+.

What are the key properties of 3-[(2E)-2-[3-[1-(4-chlorophenyl)propylimino]piperidin-4-ylidene]propyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

3-[(2E)-2-[3-[1-(4-chlorophenyl)propylimino]piperidin-4-ylidene]propyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 564.05 g/mol, XLogP of 6.24, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[3-[1-(4-chlorophenyl)propylimino]piperidin-4-ylidene]propyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).