3-[(2Z)-2-amino-2-[3-(3-chlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

C24H26ClF3N6O2 — CID 178148577

About 3-[(2Z)-2-amino-2-[3-(3-chlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

3-[(2Z)-2-amino-2-[3-(3-chlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148577) has the molecular formula C24H26ClF3N6O2 and a molecular weight of 522.96 g/mol. Its IUPAC name is 3-[(2Z)-2-amino-2-[3-(3-chlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

• Compound Name: 3-[(2Z)-2-amino-2-[3-(3-chlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
• PubChem CID: 178148577
• Molecular Formula: C24H26ClF3N6O2
• Molecular Weight: 522.96 g/mol
• Exact Mass: 522.18
• IUPAC Name: 3-[(2Z)-2-amino-2-[3-(3-chlorophenyl)iminopiperidin-4-ylidene]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\CCNC\C1=N/c1cccc(Cl)c1
• InChI: InChI=1S/C24H26ClF3N6O2/c25-16-2-1-3-17(12-16)33-21-14-31-10-8-19(21)20(29)13-32-23(36)34(11-9-24(26,27)28)22(30)15-4-6-18(35)7-5-15/h1-7,12,30-31,35H,8-11,13-14,29H2,(H,32,36)/b20-19-,30-22+,33-21+
• InChIKey: KWZVBZBWXWOPRQ-BUKZQOHFSA-N
• XLogP: 4.31
• TPSA: 126.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.96
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	5
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-[3-(3-chlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The IUPAC name of 3-[(2Z)-2-amino-2-[3-(3-chlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178148577) is 3-[(2Z)-2-amino-2-[3-(3-chlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

What is the SMILES notation for 3-[(2Z)-2-amino-2-[3-(3-chlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The canonical SMILES for 3-[(2Z)-2-amino-2-[3-(3-chlorophenyl)iminopiperidin-4-ylidene]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\CCNC\C1=N/c1cccc(Cl)c1.

What is the InChIKey of 3-[(2Z)-2-amino-2-[3-(3-chlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The InChIKey is KWZVBZBWXWOPRQ-BUKZQOHFSA-N. The full InChI is InChI=1S/C24H26ClF3N6O2/c25-16-2-1-3-17(12-16)33-21-14-31-10-8-19(21)20(29)13-32-23(36)34(11-9-24(26,27)28)22(30)15-4-6-18(35)7-5-15/h1-7,12,30-31,35H,8-11,13-14,29H2,(H,32,36)/b20-19-,30-22+,33-21+.

What are the key properties of 3-[(2Z)-2-amino-2-[3-(3-chlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

3-[(2Z)-2-amino-2-[3-(3-chlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 522.96 g/mol, XLogP of 4.31, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-amino-2-[3-(3-chlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).