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

C22H22F4N2O — CID 18270574

IUPAC(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCCN1CCN(c2ccc(C(=O)/C=C/c3cccc(C(F)(F)F)c3)cc2F)CC1
InChIInChI=1S/C22H22F4N2O/c1-2-27-10-12-28(13-11-27)20-8-7-17(15-19(20)23)21(29)9-6-16-4-3-5-18(14-16)22(24,25)26/h3-9,14-15H,2,10-13H2,1H3/b9-6+
InChIKeyDUZBNQNVYROTOI-RMKNXTFCSA-N
MW406.42 g/mol
LogP4.88
Rot. Bonds5

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

(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 18270574) has the molecular formula C22H22F4N2O and a molecular weight of 406.42 g/mol. Its IUPAC name is (E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID18270574
Molecular FormulaC22H22F4N2O
Molecular Weight406.42 g/mol
Exact Mass406.17
IUPAC Name(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCCN1CCN(c2ccc(C(=O)/C=C/c3cccc(C(F)(F)F)c3)cc2F)CC1
InChIInChI=1S/C22H22F4N2O/c1-2-27-10-12-28(13-11-27)20-8-7-17(15-19(20)23)21(29)9-6-16-4-3-5-18(14-16)22(24,25)26/h3-9,14-15H,2,10-13H2,1H3/b9-6+
InChIKeyDUZBNQNVYROTOI-RMKNXTFCSA-N
XLogP4.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 18270574) is (E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is CCN1CCN(c2ccc(C(=O)/C=C/c3cccc(C(F)(F)F)c3)cc2F)CC1.
What is the InChIKey of (E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is DUZBNQNVYROTOI-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H22F4N2O/c1-2-27-10-12-28(13-11-27)20-8-7-17(15-19(20)23)21(29)9-6-16-4-3-5-18(14-16)22(24,25)26/h3-9,14-15H,2,10-13H2,1H3/b9-6+.
What are the key properties of (E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 406.42 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 18270574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).