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

C25H25F3N2O4 — CID 55746686

IUPAC(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CCOc1ccc(/C=C/C(=O)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)cc1OC
InChIInChI=1S/C25H25F3N2O4/c1-3-15-34-21-9-7-18(16-22(21)33-2)8-10-23(31)29-11-13-30(14-12-29)24(32)19-5-4-6-20(17-19)25(26,27)28/h3-10,16-17H,1,11-15H2,2H3/b10-8+
InChIKeyIXMRUUWALVHRRK-CSKARUKUSA-N
MW474.48 g/mol
LogP4.28
Rot. Bonds7

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

(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 55746686) has the molecular formula C25H25F3N2O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID55746686
Molecular FormulaC25H25F3N2O4
Molecular Weight474.48 g/mol
Exact Mass474.18
IUPAC Name(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CCOc1ccc(/C=C/C(=O)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)cc1OC
InChIInChI=1S/C25H25F3N2O4/c1-3-15-34-21-9-7-18(16-22(21)33-2)8-10-23(31)29-11-13-30(14-12-29)24(32)19-5-4-6-20(17-19)25(26,27)28/h3-10,16-17H,1,11-15H2,2H3/b10-8+
InChIKeyIXMRUUWALVHRRK-CSKARUKUSA-N
XLogP4.28
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 162351662
3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 3514185
tert-butyl 4-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 46532921
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 18226893
(Z)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[(4R)-4-methylazepan-1-yl]prop-2-en-1-one
CID 97435391
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226386
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
1-[3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78779330
(E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 108935064
3-(3-methoxy-4-prop-2-enoxyphenyl)-1-phenylprop-2-en-1-one
CID 75849735
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
3-(3,4-dimethoxyphenyl)-1-thiomorpholin-4-yl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
CID 173398206

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one (CID 55746686) is (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one is C=CCOc1ccc(/C=C/C(=O)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)cc1OC.
What is the InChIKey of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is IXMRUUWALVHRRK-CSKARUKUSA-N. The full InChI is InChI=1S/C25H25F3N2O4/c1-3-15-34-21-9-7-18(16-22(21)33-2)8-10-23(31)29-11-13-30(14-12-29)24(32)19-5-4-6-20(17-19)25(26,27)28/h3-10,16-17H,1,11-15H2,2H3/b10-8+.
What are the key properties of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 474.48 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55746686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).