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

C19H18ClF3N3O+ — CID 8504186

IUPAC(E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)N1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
InChIInChI=1S/C19H17ClF3N3O/c20-16-3-1-2-14(12-16)4-7-18(27)26-10-8-25(9-11-26)17-6-5-15(13-24-17)19(21,22)23/h1-7,12-13H,8-11H2/p+1/b7-4+
InChIKeyXTLGRSBNHHAUON-QPJJXVBHSA-O
MW396.82 g/mol
LogP3.53
Rot. Bonds3

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

(E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 8504186) has the molecular formula C19H18ClF3N3O+ and a molecular weight of 396.82 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID8504186
Molecular FormulaC19H18ClF3N3O+
Molecular Weight396.82 g/mol
Exact Mass396.11
IUPAC Name(E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)N1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
InChIInChI=1S/C19H17ClF3N3O/c20-16-3-1-2-14(12-16)4-7-18(27)26-10-8-25(9-11-26)17-6-5-15(13-24-17)19(21,22)23/h1-7,12-13H,8-11H2/p+1/b7-4+
InChIKeyXTLGRSBNHHAUON-QPJJXVBHSA-O
XLogP3.53
TPSA37.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.82
LogP ≤ 53.53
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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Related Compounds

(E)-3-(3-methoxyphenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 8504188
(E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 8504187
(E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108932482
3-(3-chlorophenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 69457330
3-(3-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 3477778
(E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9228502
3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 54135862
N-hydroxy-3-[3-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide;hydrochloride
CID 173045059
(Z)-3-(3-chlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 93012407
(E)-3-(4-aminophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84552178
(E)-3-(3-chlorophenyl)-1-(4-quinolin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 108764104
(E)-3-(3-bromophenyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 24681509

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one (CID 8504186) is (E)-3-(3-chlorophenyl)-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-chlorophenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cccc(Cl)c1)N1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is XTLGRSBNHHAUON-QPJJXVBHSA-O. The full InChI is InChI=1S/C19H17ClF3N3O/c20-16-3-1-2-14(12-16)4-7-18(27)26-10-8-25(9-11-26)17-6-5-15(13-24-17)19(21,22)23/h1-7,12-13H,8-11H2/p+1/b7-4+.
What are the key properties of (E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 396.82 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 8504186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).