(E)-4-(6-chloro-2-pyridinyl)-N,2-dimethylbut-2-enamide;1-[2-(trifluoromethyl)piperazin-1-yl]ethanone

C18H24ClF3N4O2 — CID 176676767

IUPAC(E)-4-(6-chloro-2-pyridinyl)-N,2-dimethylbut-2-enamide;1-[2-(trifluoromethyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCNCC1C(F)(F)F.CNC(=O)/C(C)=C/Cc1cccc(Cl)n1
InChIInChI=1S/C11H13ClN2O.C7H11F3N2O/c1-8(11(15)13-2)6-7-9-4-3-5-10(12)14-9;1-5(13)12-3-2-11-4-6(12)7(8,9)10/h3-6H,7H2,1-2H3,(H,13,15);6,11H,2-4H2,1H3/b8-6+;
InChIKeyKJPHVNBCZZCNNK-WVLIHFOGSA-N
MW420.86 g/mol
LogP2.34
Rot. Bonds3

About (E)-4-(6-chloro-2-pyridinyl)-N,2-dimethylbut-2-enamide;1-[2-(trifluoromethyl)piperazin-1-yl]ethanone

(E)-4-(6-chloro-2-pyridinyl)-N,2-dimethylbut-2-enamide;1-[2-(trifluoromethyl)piperazin-1-yl]ethanone (PubChem CID 176676767) has the molecular formula C18H24ClF3N4O2 and a molecular weight of 420.86 g/mol. Its IUPAC name is (E)-4-(6-chloro-2-pyridinyl)-N,2-dimethylbut-2-enamide;1-[2-(trifluoromethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name(E)-4-(6-chloro-2-pyridinyl)-N,2-dimethylbut-2-enamide;1-[2-(trifluoromethyl)piperazin-1-yl]ethanone
PubChem CID176676767
Molecular FormulaC18H24ClF3N4O2
Molecular Weight420.86 g/mol
Exact Mass420.15
IUPAC Name(E)-4-(6-chloro-2-pyridinyl)-N,2-dimethylbut-2-enamide;1-[2-(trifluoromethyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCNCC1C(F)(F)F.CNC(=O)/C(C)=C/Cc1cccc(Cl)n1
InChIInChI=1S/C11H13ClN2O.C7H11F3N2O/c1-8(11(15)13-2)6-7-9-4-3-5-10(12)14-9;1-5(13)12-3-2-11-4-6(12)7(8,9)10/h3-6H,7H2,1-2H3,(H,13,15);6,11H,2-4H2,1H3/b8-6+;
InChIKeyKJPHVNBCZZCNNK-WVLIHFOGSA-N
XLogP2.34
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(trifluoromethyl)piperazin-1-yl]ethanone
CID 58542246
2-hydroxy-1-[(2S)-2-(trifluoromethyl)piperazin-1-yl]ethanone
CID 175896251
1-[2-(3-chlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
CID 120802347
1-[(6-chloro-2-pyridinyl)methyl]-N-methylpiperidine-4-carboxamide
CID 79039473
(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone
CID 172896022
3-(1-acetylpiperidin-4-yl)-1-[2-(3-chlorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120803200
1-[2-(3-chlorophenyl)piperazin-1-yl]-4,4-dimethylpentan-1-one;hydrochloride
CID 120803430
1-(2-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
CID 119470392
1-(2-chlorophenyl)-2-(trifluoromethyl)piperazine
CID 115101344
(3-chloro-2-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82755442
1-[2-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 110257792
(2,4-dimethylpyrimidin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 172894959

Frequently Asked Questions

What is the IUPAC name of (E)-4-(6-chloro-2-pyridinyl)-N,2-dimethylbut-2-enamide;1-[2-(trifluoromethyl)piperazin-1-yl]ethanone?
The IUPAC name of (E)-4-(6-chloro-2-pyridinyl)-N,2-dimethylbut-2-enamide;1-[2-(trifluoromethyl)piperazin-1-yl]ethanone (CID 176676767) is (E)-4-(6-chloro-2-pyridinyl)-N,2-dimethylbut-2-enamide;1-[2-(trifluoromethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for (E)-4-(6-chloro-2-pyridinyl)-N,2-dimethylbut-2-enamide;1-[2-(trifluoromethyl)piperazin-1-yl]ethanone?
The canonical SMILES for (E)-4-(6-chloro-2-pyridinyl)-N,2-dimethylbut-2-enamide;1-[2-(trifluoromethyl)piperazin-1-yl]ethanone is CC(=O)N1CCNCC1C(F)(F)F.CNC(=O)/C(C)=C/Cc1cccc(Cl)n1.
What is the InChIKey of (E)-4-(6-chloro-2-pyridinyl)-N,2-dimethylbut-2-enamide;1-[2-(trifluoromethyl)piperazin-1-yl]ethanone?
The InChIKey is KJPHVNBCZZCNNK-WVLIHFOGSA-N. The full InChI is InChI=1S/C11H13ClN2O.C7H11F3N2O/c1-8(11(15)13-2)6-7-9-4-3-5-10(12)14-9;1-5(13)12-3-2-11-4-6(12)7(8,9)10/h3-6H,7H2,1-2H3,(H,13,15);6,11H,2-4H2,1H3/b8-6+;.
What are the key properties of (E)-4-(6-chloro-2-pyridinyl)-N,2-dimethylbut-2-enamide;1-[2-(trifluoromethyl)piperazin-1-yl]ethanone?
(E)-4-(6-chloro-2-pyridinyl)-N,2-dimethylbut-2-enamide;1-[2-(trifluoromethyl)piperazin-1-yl]ethanone has a molecular weight of 420.86 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(6-chloro-2-pyridinyl)-N,2-dimethylbut-2-enamide;1-[2-(trifluoromethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 176676767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).