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

C24H25Cl2F3N6O2 — CID 178148550

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

3-[(2Z)-2-amino-2-[3-(2,3-dichlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148550) has the molecular formula C24H25Cl2F3N6O2 and a molecular weight of 557.40 g/mol. Its IUPAC name is 3-[(2Z)-2-amino-2-[3-(2,3-dichlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

• Compound Name: 3-[(2Z)-2-amino-2-[3-(2,3-dichlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
• PubChem CID: 178148550
• Molecular Formula: C24H25Cl2F3N6O2
• Molecular Weight: 557.40 g/mol
• Exact Mass: 556.14
• IUPAC Name: 3-[(2Z)-2-amino-2-[3-(2,3-dichlorophenyl)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)c1Cl
• InChI: InChI=1S/C24H25Cl2F3N6O2/c25-17-2-1-3-19(21(17)26)34-20-13-32-10-8-16(20)18(30)12-33-23(37)35(11-9-24(27,28)29)22(31)14-4-6-15(36)7-5-14/h1-7,31-32,36H,8-13,30H2,(H,33,37)/b18-16-,31-22+,34-20+
• InChIKey: CFGIIJAGJGQDMC-YOTJBWBWSA-N
• XLogP: 4.97
• TPSA: 126.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.40
LogP ≤ 5	4.97
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-(2,3-dichlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The IUPAC name of 3-[(2Z)-2-amino-2-[3-(2,3-dichlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178148550) is 3-[(2Z)-2-amino-2-[3-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The canonical SMILES for 3-[(2Z)-2-amino-2-[3-(2,3-dichlorophenyl)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)c1Cl.

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

The InChIKey is CFGIIJAGJGQDMC-YOTJBWBWSA-N. The full InChI is InChI=1S/C24H25Cl2F3N6O2/c25-17-2-1-3-19(21(17)26)34-20-13-32-10-8-16(20)18(30)12-33-23(37)35(11-9-24(27,28)29)22(31)14-4-6-15(36)7-5-14/h1-7,31-32,36H,8-13,30H2,(H,33,37)/b18-16-,31-22+,34-20+.

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

3-[(2Z)-2-amino-2-[3-(2,3-dichlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 557.40 g/mol, XLogP of 4.97, 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-(2,3-dichlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).