(E)-3-(3-methoxyphenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one

C20H21F3N3O2+ — CID 8504188

IUPAC(E)-3-(3-methoxyphenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)c1
InChIInChI=1S/C20H20F3N3O2/c1-28-17-4-2-3-15(13-17)5-8-19(27)26-11-9-25(10-12-26)18-7-6-16(14-24-18)20(21,22)23/h2-8,13-14H,9-12H2,1H3/p+1/b8-5+
InChIKeyIQWVTQURCAKRLK-VMPITWQZSA-O
MW392.40 g/mol
LogP2.89
Rot. Bonds4

About (E)-3-(3-methoxyphenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(3-methoxyphenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 8504188) has the molecular formula C20H21F3N3O2+ and a molecular weight of 392.40 g/mol. Its IUPAC name is (E)-3-(3-methoxyphenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-methoxyphenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID8504188
Molecular FormulaC20H21F3N3O2+
Molecular Weight392.40 g/mol
Exact Mass392.16
IUPAC Name(E)-3-(3-methoxyphenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)c1
InChIInChI=1S/C20H20F3N3O2/c1-28-17-4-2-3-15(13-17)5-8-19(27)26-11-9-25(10-12-26)18-7-6-16(14-24-18)20(21,22)23/h2-8,13-14H,9-12H2,1H3/p+1/b8-5+
InChIKeyIQWVTQURCAKRLK-VMPITWQZSA-O
XLogP2.89
TPSA46.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.89
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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Related Compounds

(E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 8504186
3-(3-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 78287690
(3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2671292
(E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 8839845
(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9158421
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 106671102
(E)-1-(3-hydroxyazetidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 55178588
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 126772666
3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 3514185
(2S)-N-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propanamide
CID 9288296
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 3302786

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxyphenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-methoxyphenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one (CID 8504188) is (E)-3-(3-methoxyphenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-methoxyphenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-methoxyphenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one is COc1cccc(/C=C/C(=O)N2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)c1.
What is the InChIKey of (E)-3-(3-methoxyphenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is IQWVTQURCAKRLK-VMPITWQZSA-O. The full InChI is InChI=1S/C20H20F3N3O2/c1-28-17-4-2-3-15(13-17)5-8-19(27)26-11-9-25(10-12-26)18-7-6-16(14-24-18)20(21,22)23/h2-8,13-14H,9-12H2,1H3/p+1/b8-5+.
What are the key properties of (E)-3-(3-methoxyphenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3-methoxyphenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 392.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxyphenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 8504188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).