(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C21H21F3N2O2 — CID 9158421

IUPAC(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(N2CCN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C21H21F3N2O2/c1-28-19-9-7-18(8-10-19)25-12-14-26(15-13-25)20(27)11-4-16-2-5-17(6-3-16)21(22,23)24/h2-11H,12-15H2,1H3/b11-4+
InChIKeyQYRBRCNCNWOZSB-NYYWCZLTSA-N
MW390.41 g/mol
LogP4.08
Rot. Bonds4

About (E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 9158421) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is (E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID9158421
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(N2CCN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C21H21F3N2O2/c1-28-19-9-7-18(8-10-19)25-12-14-26(15-13-25)20(27)11-4-16-2-5-17(6-3-16)21(22,23)24/h2-11H,12-15H2,1H3/b11-4+
InChIKeyQYRBRCNCNWOZSB-NYYWCZLTSA-N
XLogP4.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9272098
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7274685
3-(3-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 78287690
(E)-3-(4-tert-butylphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 1294041
N-hydroxy-3-[3-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide;hydrochloride
CID 173045059
(E)-1-(4-phenylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 8713575
4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid
CID 130454938
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9158468
3-(4-tert-butylphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 1320699
(E)-3-(3,5-dimethoxyphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 8967264
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone
CID 51183110

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 9158421) is (E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is COc1ccc(N2CCN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of (E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is QYRBRCNCNWOZSB-NYYWCZLTSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c1-28-19-9-7-18(8-10-19)25-12-14-26(15-13-25)20(27)11-4-16-2-5-17(6-3-16)21(22,23)24/h2-11H,12-15H2,1H3/b11-4+.
What are the key properties of (E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 390.41 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 9158421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).