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

C21H21F3N2O — CID 1001669

IUPAC(E)-3-(4-methylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H21F3N2O/c1-16-5-7-17(8-6-16)9-10-20(27)26-13-11-25(12-14-26)19-4-2-3-18(15-19)21(22,23)24/h2-10,15H,11-14H2,1H3/b10-9+
InChIKeyDYXFPGGHIVODGU-MDZDMXLPSA-N
MW374.41 g/mol
LogP4.38
Rot. Bonds3

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

(E)-3-(4-methylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 1001669) has the molecular formula C21H21F3N2O and a molecular weight of 374.41 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID1001669
Molecular FormulaC21H21F3N2O
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name(E)-3-(4-methylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H21F3N2O/c1-16-5-7-17(8-6-16)9-10-20(27)26-13-11-25(12-14-26)19-4-2-3-18(15-19)21(22,23)24/h2-10,15H,11-14H2,1H3/b10-9+
InChIKeyDYXFPGGHIVODGU-MDZDMXLPSA-N
XLogP4.38
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-3-(4-methylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one (CID 1001669) is (E)-3-(4-methylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is DYXFPGGHIVODGU-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H21F3N2O/c1-16-5-7-17(8-6-16)9-10-20(27)26-13-11-25(12-14-26)19-4-2-3-18(15-19)21(22,23)24/h2-10,15H,11-14H2,1H3/b10-9+.
What are the key properties of (E)-3-(4-methylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-methylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 374.41 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 1001669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).