(E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-4-oxobut-2-enoate

C14H13ClF3N3O3 — CID 7222243

IUPAC(E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-4-oxobut-2-enoate
SMILESO=C([O-])/C=C/C(=O)N1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C14H13ClF3N3O3/c15-10-7-9(14(16,17)18)8-19-13(10)21-5-3-20(4-6-21)11(22)1-2-12(23)24/h1-2,7-8H,3-6H2,(H,23,24)/b2-1+
InChIKeyPKHDKPNVSFNUBY-OWOJBTEDSA-N
MW363.72 g/mol
LogP0.13
Rot. Bonds3

About (E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-4-oxobut-2-enoate

(E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-4-oxobut-2-enoate (PubChem CID 7222243) has the molecular formula C14H13ClF3N3O3 and a molecular weight of 363.72 g/mol. Its IUPAC name is (E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-4-oxobut-2-enoate
PubChem CID7222243
Molecular FormulaC14H13ClF3N3O3
Molecular Weight363.72 g/mol
Exact Mass363.06
IUPAC Name(E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-4-oxobut-2-enoate
SMILESO=C([O-])/C=C/C(=O)N1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C14H13ClF3N3O3/c15-10-7-9(14(16,17)18)8-19-13(10)21-5-3-20(4-6-21)11(22)1-2-12(23)24/h1-2,7-8H,3-6H2,(H,23,24)/b2-1+
InChIKeyPKHDKPNVSFNUBY-OWOJBTEDSA-N
XLogP0.13
TPSA77.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.72
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9366623
4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 9152277
1-[5-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 9090608
1-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8574109
[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 9366754
(2S)-1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]pyrrolidine-2-carboxylate
CID 11899341
1-(benzenesulfonyl)-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine
CID 7222249
N-benzyl-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioamide
CID 7222253
(E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 8504186
1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 9272851
1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 9224662
2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 8908437

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-4-oxobut-2-enoate?
The IUPAC name of (E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-4-oxobut-2-enoate (CID 7222243) is (E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-4-oxobut-2-enoate.
What is the SMILES notation for (E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-4-oxobut-2-enoate?
The canonical SMILES for (E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-4-oxobut-2-enoate is O=C([O-])/C=C/C(=O)N1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of (E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-4-oxobut-2-enoate?
The InChIKey is PKHDKPNVSFNUBY-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H13ClF3N3O3/c15-10-7-9(14(16,17)18)8-19-13(10)21-5-3-20(4-6-21)11(22)1-2-12(23)24/h1-2,7-8H,3-6H2,(H,23,24)/b2-1+.
What are the key properties of (E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-4-oxobut-2-enoate?
(E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-4-oxobut-2-enoate has a molecular weight of 363.72 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 7222243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).