(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

C22H23ClF3N3O — CID 46807397

About (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 46807397) has the molecular formula C22H23ClF3N3O and a molecular weight of 437.89 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 46807397
• Molecular Formula: C22H23ClF3N3O
• Molecular Weight: 437.89 g/mol
• Exact Mass: 437.15
• IUPAC Name: (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: CCN1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)c(C(F)(F)F)c3)cc2)CC1
• InChI: InChI=1S/C22H23ClF3N3O/c1-2-28-11-13-29(14-12-28)18-7-5-17(6-8-18)27-21(30)10-4-16-3-9-20(23)19(15-16)22(24,25)26/h3-10,15H,2,11-14H2,1H3,(H,27,30)/b10-4+
• InChIKey: DOVMQKBZCVZRQD-ONNFQVAWSA-N
• XLogP: 5.15
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.89
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 46807397) is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is CCN1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)c(C(F)(F)F)c3)cc2)CC1.

What is the InChIKey of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The InChIKey is DOVMQKBZCVZRQD-ONNFQVAWSA-N. The full InChI is InChI=1S/C22H23ClF3N3O/c1-2-28-11-13-29(14-12-28)18-7-5-17(6-8-18)27-21(30)10-4-16-3-9-20(23)19(15-16)22(24,25)26/h3-10,15H,2,11-14H2,1H3,(H,27,30)/b10-4+.

What are the key properties of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 437.89 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 46807397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).