(2E,3E,5Z)-1-(4-butanoylpiperidin-1-yl)-2-ethylidene-4,5,6-trifluorohexa-3,5-dien-1-one

C17H22F3NO2 — CID 172595523

IUPAC(2E,3E,5Z)-1-(4-butanoylpiperidin-1-yl)-2-ethylidene-4,5,6-trifluorohexa-3,5-dien-1-one
SMILESC/C=C(\C=C(F)/C(F)=C/F)C(=O)N1CCC(C(=O)CCC)CC1
InChIInChI=1S/C17H22F3NO2/c1-3-5-16(22)13-6-8-21(9-7-13)17(23)12(4-2)10-14(19)15(20)11-18/h4,10-11,13H,3,5-9H2,1-2H3/b12-4+,14-10+,15-11-
InChIKeyUWEKKVNMRHJNGG-GHYUZSJISA-N
MW329.36 g/mol
LogP4.17
Rot. Bonds6

About (2E,3E,5Z)-1-(4-butanoylpiperidin-1-yl)-2-ethylidene-4,5,6-trifluorohexa-3,5-dien-1-one

(2E,3E,5Z)-1-(4-butanoylpiperidin-1-yl)-2-ethylidene-4,5,6-trifluorohexa-3,5-dien-1-one (PubChem CID 172595523) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is (2E,3E,5Z)-1-(4-butanoylpiperidin-1-yl)-2-ethylidene-4,5,6-trifluorohexa-3,5-dien-1-one.

Molecular Properties

Compound Name(2E,3E,5Z)-1-(4-butanoylpiperidin-1-yl)-2-ethylidene-4,5,6-trifluorohexa-3,5-dien-1-one
PubChem CID172595523
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Name(2E,3E,5Z)-1-(4-butanoylpiperidin-1-yl)-2-ethylidene-4,5,6-trifluorohexa-3,5-dien-1-one
SMILESC/C=C(\C=C(F)/C(F)=C/F)C(=O)N1CCC(C(=O)CCC)CC1
InChIInChI=1S/C17H22F3NO2/c1-3-5-16(22)13-6-8-21(9-7-13)17(23)12(4-2)10-14(19)15(20)11-18/h4,10-11,13H,3,5-9H2,1-2H3/b12-4+,14-10+,15-11-
InChIKeyUWEKKVNMRHJNGG-GHYUZSJISA-N
XLogP4.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butanoylcyclohexyl)butan-1-one
CID 21294983
1-cycloheptylbutan-1-one
CID 54353743
1-(4-hydroxycyclohexyl)butan-1-one
CID 116920125
ethane;1-(1-methylpiperidin-4-yl)butan-1-one;1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 163264677
1-(4-propanoylpiperidin-1-yl)pentane-1,4-dione
CID 84581771
ethyl 2-(4-butanoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 140909628
1-[4-(2-methylbutan-2-yl)cyclohexyl]butan-1-one
CID 83046839
1-(3,3-dimethylcyclopentyl)butan-1-one
CID 83047975
1-[1-[2-(1-methylsulfanylpiperidin-4-yl)ethyl]piperidin-4-yl]butan-1-one
CID 170211662
1-[4-[4-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]piperidine-1-carbonyl]cyclohexyl]butan-1-one
CID 176684042
1-(4-ethylpiperidin-1-yl)-2-fluoroprop-2-en-1-one
CID 176982005
1-(1-acetylpiperidin-4-yl)-2-bromoethanone
CID 77230326

Frequently Asked Questions

What is the IUPAC name of (2E,3E,5Z)-1-(4-butanoylpiperidin-1-yl)-2-ethylidene-4,5,6-trifluorohexa-3,5-dien-1-one?
The IUPAC name of (2E,3E,5Z)-1-(4-butanoylpiperidin-1-yl)-2-ethylidene-4,5,6-trifluorohexa-3,5-dien-1-one (CID 172595523) is (2E,3E,5Z)-1-(4-butanoylpiperidin-1-yl)-2-ethylidene-4,5,6-trifluorohexa-3,5-dien-1-one.
What is the SMILES notation for (2E,3E,5Z)-1-(4-butanoylpiperidin-1-yl)-2-ethylidene-4,5,6-trifluorohexa-3,5-dien-1-one?
The canonical SMILES for (2E,3E,5Z)-1-(4-butanoylpiperidin-1-yl)-2-ethylidene-4,5,6-trifluorohexa-3,5-dien-1-one is C/C=C(\C=C(F)/C(F)=C/F)C(=O)N1CCC(C(=O)CCC)CC1.
What is the InChIKey of (2E,3E,5Z)-1-(4-butanoylpiperidin-1-yl)-2-ethylidene-4,5,6-trifluorohexa-3,5-dien-1-one?
The InChIKey is UWEKKVNMRHJNGG-GHYUZSJISA-N. The full InChI is InChI=1S/C17H22F3NO2/c1-3-5-16(22)13-6-8-21(9-7-13)17(23)12(4-2)10-14(19)15(20)11-18/h4,10-11,13H,3,5-9H2,1-2H3/b12-4+,14-10+,15-11-.
What are the key properties of (2E,3E,5Z)-1-(4-butanoylpiperidin-1-yl)-2-ethylidene-4,5,6-trifluorohexa-3,5-dien-1-one?
(2E,3E,5Z)-1-(4-butanoylpiperidin-1-yl)-2-ethylidene-4,5,6-trifluorohexa-3,5-dien-1-one has a molecular weight of 329.36 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E,5Z)-1-(4-butanoylpiperidin-1-yl)-2-ethylidene-4,5,6-trifluorohexa-3,5-dien-1-one is sourced from PubChem (CID 172595523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).