(2E,4Z)-1-piperazin-1-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one

C14H17F3N2O — CID 177186636

IUPAC(2E,4Z)-1-piperazin-1-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one
SMILESC=C/C=C(/C=C/C(=O)N1CCNCC1)C(=C)C(F)(F)F
InChIInChI=1S/C14H17F3N2O/c1-3-4-12(11(2)14(15,16)17)5-6-13(20)19-9-7-18-8-10-19/h3-6,18H,1-2,7-10H2/b6-5+,12-4-
InChIKeyYSQHCENJZBJQLS-HSZUAVIASA-N
MW286.30 g/mol
LogP2.21
Rot. Bonds4

About (2E,4Z)-1-piperazin-1-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one

(2E,4Z)-1-piperazin-1-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one (PubChem CID 177186636) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is (2E,4Z)-1-piperazin-1-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name(2E,4Z)-1-piperazin-1-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one
PubChem CID177186636
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name(2E,4Z)-1-piperazin-1-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one
SMILESC=C/C=C(/C=C/C(=O)N1CCNCC1)C(=C)C(F)(F)F
InChIInChI=1S/C14H17F3N2O/c1-3-4-12(11(2)14(15,16)17)5-6-13(20)19-9-7-18-8-10-19/h3-6,18H,1-2,7-10H2/b6-5+,12-4-
InChIKeyYSQHCENJZBJQLS-HSZUAVIASA-N
XLogP2.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
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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Launch Full Analysis

Related Compounds

2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(2,2,2-trifluoroethyl)acetamide
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8-(Trifluoromethyl)-1,2,3,4-tetrahydro-6H-pyrido[1,2-a]pyrazine-6-one
CID 58916510
N-[2-[4-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]ethyl]acetamide
CID 70291414
(E)-N-[2-[[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]amino]ethyl]-4,4,4-trifluorobut-2-enamide
CID 89722374
(E)-N-[2-[[(3E,5Z)-2,3-dimethylhepta-1,3,5-trien-4-yl]amino]ethyl]-4,4,4-trifluorobut-2-enamide
CID 89722378
(E)-4,4,4-trifluoro-N-[2-[[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]amino]ethyl]but-2-enamide
CID 89722387
(2Z,4Z)-1-(2-ethyl-6-methylpiperazin-1-yl)-2-methyl-3-(trifluoromethyl)octa-2,4,7-trien-1-one
CID 91312680
[2-Fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-piperazin-1-ylmethanone
CID 123870136
4-ethyl-5,5-difluoro-2-(2-fluoroethylidene)-N-[2-(2-oxopiperazin-1-yl)ethyl]hex-3-enamide
CID 123946707
(Z,2E)-N-[2-[butyl(ethyl)amino]ethyl]-6,6,6-trifluoro-2-propylidenehex-3-enamide;ethane
CID 144411660
(2E,4Z)-1-(4-methylpiperazin-1-yl)-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one
CID 177186551

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-1-piperazin-1-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one?
The IUPAC name of (2E,4Z)-1-piperazin-1-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one (CID 177186636) is (2E,4Z)-1-piperazin-1-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one.
What is the SMILES notation for (2E,4Z)-1-piperazin-1-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one?
The canonical SMILES for (2E,4Z)-1-piperazin-1-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one is C=C/C=C(/C=C/C(=O)N1CCNCC1)C(=C)C(F)(F)F.
What is the InChIKey of (2E,4Z)-1-piperazin-1-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one?
The InChIKey is YSQHCENJZBJQLS-HSZUAVIASA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-3-4-12(11(2)14(15,16)17)5-6-13(20)19-9-7-18-8-10-19/h3-6,18H,1-2,7-10H2/b6-5+,12-4-.
What are the key properties of (2E,4Z)-1-piperazin-1-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one?
(2E,4Z)-1-piperazin-1-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one has a molecular weight of 286.30 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-1-piperazin-1-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one is sourced from PubChem (CID 177186636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).