(E)-3-phenyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide

C21H20F3N3O2 — CID 17050019

IUPAC(E)-3-phenyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)20(29)27-14-12-26(13-15-27)18-9-7-17(8-10-18)25-19(28)11-6-16-4-2-1-3-5-16/h1-11H,12-15H2,(H,25,28)/b11-6+
InChIKeyGVVCSLBUFLJUML-IZZDOVSWSA-N
MW403.40 g/mol
LogP3.55
Rot. Bonds4

About (E)-3-phenyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide

(E)-3-phenyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 17050019) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is (E)-3-phenyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide
PubChem CID17050019
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name(E)-3-phenyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)20(29)27-14-12-26(13-15-27)18-9-7-17(8-10-18)25-19(28)11-6-16-4-2-1-3-5-16/h1-11H,12-15H2,(H,25,28)/b11-6+
InChIKeyGVVCSLBUFLJUML-IZZDOVSWSA-N
XLogP3.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-nitrophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17050115
(E)-3-(furan-2-yl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17050595
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
CID 1128763
(E)-3-phenyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108567613
(E)-N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17111640
(E)-3-phenyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]prop-2-enamide
CID 108563408
(E)-N-(4-piperidin-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7922480
N-hydroxy-3-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenyl]prop-2-enamide
CID 75068138
3-phenyl-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 708108
4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde
CID 53426536
(Z)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide
CID 20833523
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide
CID 17358594

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide (CID 17050019) is (E)-3-phenyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide is O=C(/C=C/c1ccccc1)Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of (E)-3-phenyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide?
The InChIKey is GVVCSLBUFLJUML-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c22-21(23,24)20(29)27-14-12-26(13-15-27)18-9-7-17(8-10-18)25-19(28)11-6-16-4-2-1-3-5-16/h1-11H,12-15H2,(H,25,28)/b11-6+.
What are the key properties of (E)-3-phenyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide?
(E)-3-phenyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 403.40 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 17050019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).