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

C22H21F3N2O3 — CID 86579941

IUPAC(E)-3-(4-methoxyphenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H21F3N2O3/c1-30-19-9-2-16(3-10-19)4-11-20(28)26-12-14-27(15-13-26)21(29)17-5-7-18(8-6-17)22(23,24)25/h2-11H,12-15H2,1H3/b11-4+
InChIKeyIJDOLSDVADCVOO-NYYWCZLTSA-N
MW418.42 g/mol
LogP3.71
Rot. Bonds4

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

(E)-3-(4-methoxyphenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 86579941) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID86579941
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name(E)-3-(4-methoxyphenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H21F3N2O3/c1-30-19-9-2-16(3-10-19)4-11-20(28)26-12-14-27(15-13-26)21(29)17-5-7-18(8-6-17)22(23,24)25/h2-11H,12-15H2,1H3/b11-4+
InChIKeyIJDOLSDVADCVOO-NYYWCZLTSA-N
XLogP3.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.71
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)-3-(4-methoxyphenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxyphenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one (CID 86579941) is (E)-3-(4-methoxyphenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is IJDOLSDVADCVOO-NYYWCZLTSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-30-19-9-2-16(3-10-19)4-11-20(28)26-12-14-27(15-13-26)21(29)17-5-7-18(8-6-17)22(23,24)25/h2-11H,12-15H2,1H3/b11-4+.
What are the key properties of (E)-3-(4-methoxyphenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-methoxyphenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 418.42 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 86579941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).