(Z)-4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(3-ethenylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide

C31H28F3N5O — CID 176872913

About (Z)-4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(3-ethenylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide

(Z)-4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(3-ethenylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide (PubChem CID 176872913) has the molecular formula C31H28F3N5O and a molecular weight of 543.59 g/mol. Its IUPAC name is (Z)-4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(3-ethenylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide.

Molecular Properties

• Compound Name: (Z)-4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(3-ethenylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide
• PubChem CID: 176872913
• Molecular Formula: C31H28F3N5O
• Molecular Weight: 543.59 g/mol
• Exact Mass: 543.22
• IUPAC Name: (Z)-4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(3-ethenylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide
• SMILES: C=Cc1cccc(C(NCC2CC2)c2cccc(NC(=O)C(/C=C(\N)C(F)(F)F)=N/c3cccc(C#N)c3)c2)c1
• InChI: InChI=1S/C31H28F3N5O/c1-2-20-6-3-8-23(14-20)29(37-19-21-12-13-21)24-9-5-11-26(16-24)39-30(40)27(17-28(36)31(32,33)34)38-25-10-4-7-22(15-25)18-35/h2-11,14-17,21,29,37H,1,12-13,19,36H2,(H,39,40)/b28-17-,38-27+
• InChIKey: WQFXUNJUHYABIV-XGHVGGKHSA-N
• XLogP: 6.41
• TPSA: 103.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(3-ethenylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide?

The IUPAC name of (Z)-4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(3-ethenylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide (CID 176872913) is (Z)-4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(3-ethenylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide.

What is the SMILES notation for (Z)-4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(3-ethenylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide?

The canonical SMILES for (Z)-4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(3-ethenylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide is C=Cc1cccc(C(NCC2CC2)c2cccc(NC(=O)C(/C=C(\N)C(F)(F)F)=N/c3cccc(C#N)c3)c2)c1.

What is the InChIKey of (Z)-4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(3-ethenylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide?

The InChIKey is WQFXUNJUHYABIV-XGHVGGKHSA-N. The full InChI is InChI=1S/C31H28F3N5O/c1-2-20-6-3-8-23(14-20)29(37-19-21-12-13-21)24-9-5-11-26(16-24)39-30(40)27(17-28(36)31(32,33)34)38-25-10-4-7-22(15-25)18-35/h2-11,14-17,21,29,37H,1,12-13,19,36H2,(H,39,40)/b28-17-,38-27+.

What are the key properties of (Z)-4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(3-ethenylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide?

(Z)-4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(3-ethenylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide has a molecular weight of 543.59 g/mol, XLogP of 6.41, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(3-ethenylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide is sourced from PubChem (CID 176872913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).