3-[(2Z)-2-amino-2-[4-(3-chlorophenyl)imino-1-(3-hydroxyprop-1-en-2-yl)pyrrolidin-3-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

C26H28ClF3N6O3 — CID 178148850

About 3-[(2Z)-2-amino-2-[4-(3-chlorophenyl)imino-1-(3-hydroxyprop-1-en-2-yl)pyrrolidin-3-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

3-[(2Z)-2-amino-2-[4-(3-chlorophenyl)imino-1-(3-hydroxyprop-1-en-2-yl)pyrrolidin-3-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148850) has the molecular formula C26H28ClF3N6O3 and a molecular weight of 565.00 g/mol. Its IUPAC name is 3-[(2Z)-2-amino-2-[4-(3-chlorophenyl)imino-1-(3-hydroxyprop-1-en-2-yl)pyrrolidin-3-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

• Compound Name: 3-[(2Z)-2-amino-2-[4-(3-chlorophenyl)imino-1-(3-hydroxyprop-1-en-2-yl)pyrrolidin-3-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
• PubChem CID: 178148850
• Molecular Formula: C26H28ClF3N6O3
• Molecular Weight: 565.00 g/mol
• Exact Mass: 564.19
• IUPAC Name: 3-[(2Z)-2-amino-2-[4-(3-chlorophenyl)imino-1-(3-hydroxyprop-1-en-2-yl)pyrrolidin-3-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\CN(C(=C)CO)C\C1=N/c1cccc(Cl)c1
• InChI: InChI=1S/C26H28ClF3N6O3/c1-16(15-37)35-13-21(23(14-35)34-19-4-2-3-18(27)11-19)22(31)12-33-25(39)36(10-9-26(28,29)30)24(32)17-5-7-20(38)8-6-17/h2-8,11,32,37-38H,1,9-10,12-15,31H2,(H,33,39)/b22-21-,32-24-,34-23+
• InChIKey: JYCMVKUVOOPJAN-QPFUAJRKSA-N
• XLogP: 4.14
• TPSA: 138.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.00
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[4-(3-chlorophenyl)imino-1-(3-hydroxyprop-1-en-2-yl)pyrrolidin-3-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The IUPAC name of 3-[(2Z)-2-amino-2-[4-(3-chlorophenyl)imino-1-(3-hydroxyprop-1-en-2-yl)pyrrolidin-3-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178148850) is 3-[(2Z)-2-amino-2-[4-(3-chlorophenyl)imino-1-(3-hydroxyprop-1-en-2-yl)pyrrolidin-3-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

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

The canonical SMILES for 3-[(2Z)-2-amino-2-[4-(3-chlorophenyl)imino-1-(3-hydroxyprop-1-en-2-yl)pyrrolidin-3-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\CN(C(=C)CO)C\C1=N/c1cccc(Cl)c1.

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

The InChIKey is JYCMVKUVOOPJAN-QPFUAJRKSA-N. The full InChI is InChI=1S/C26H28ClF3N6O3/c1-16(15-37)35-13-21(23(14-35)34-19-4-2-3-18(27)11-19)22(31)12-33-25(39)36(10-9-26(28,29)30)24(32)17-5-7-20(38)8-6-17/h2-8,11,32,37-38H,1,9-10,12-15,31H2,(H,33,39)/b22-21-,32-24-,34-23+.

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

3-[(2Z)-2-amino-2-[4-(3-chlorophenyl)imino-1-(3-hydroxyprop-1-en-2-yl)pyrrolidin-3-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 565.00 g/mol, XLogP of 4.14, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-amino-2-[4-(3-chlorophenyl)imino-1-(3-hydroxyprop-1-en-2-yl)pyrrolidin-3-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).