1-[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoroprop-1-enyl]penta-2,4-dienyl]piperazin-2-one

C13H14F6N2O — CID 144692960

IUPAC1-[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoroprop-1-enyl]penta-2,4-dienyl]piperazin-2-one
SMILESC=C(/C=C(\C=C\C(F)(F)F)CN1CCNCC1=O)C(F)(F)F
InChIInChI=1S/C13H14F6N2O/c1-9(13(17,18)19)6-10(2-3-12(14,15)16)8-21-5-4-20-7-11(21)22/h2-3,6,20H,1,4-5,7-8H2/b3-2+,10-6+
InChIKeyBIMOZPOUMMNZJX-RCFWGOLESA-N
MW328.26 g/mol
LogP2.58
Rot. Bonds4

About 1-[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoroprop-1-enyl]penta-2,4-dienyl]piperazin-2-one

1-[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoroprop-1-enyl]penta-2,4-dienyl]piperazin-2-one (PubChem CID 144692960) has the molecular formula C13H14F6N2O and a molecular weight of 328.26 g/mol. Its IUPAC name is 1-[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoroprop-1-enyl]penta-2,4-dienyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoroprop-1-enyl]penta-2,4-dienyl]piperazin-2-one
PubChem CID144692960
Molecular FormulaC13H14F6N2O
Molecular Weight328.26 g/mol
Exact Mass328.10
IUPAC Name1-[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoroprop-1-enyl]penta-2,4-dienyl]piperazin-2-one
SMILESC=C(/C=C(\C=C\C(F)(F)F)CN1CCNCC1=O)C(F)(F)F
InChIInChI=1S/C13H14F6N2O/c1-9(13(17,18)19)6-10(2-3-12(14,15)16)8-21-5-4-20-7-11(21)22/h2-3,6,20H,1,4-5,7-8H2/b3-2+,10-6+
InChIKeyBIMOZPOUMMNZJX-RCFWGOLESA-N
XLogP2.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8894228
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CID 126772187
2-(methylamino)-N-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetamide
CID 70812911
2-amino-N-[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]acetamide
CID 126732342
2-[[(4E,5Z,8Z,10E)-4-ethylidene-9,11-difluoro-8-methyldodeca-5,8,10-trien-3-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 135265860
N-[(3E,5E)-2,2-dimethyl-4,6-bis(trifluoromethyl)octa-3,5-dienyl]-2-(2-piperidin-1-ylethylamino)acetamide;ethane;(2E,4Z)-2-fluorohexa-2,4-diene
CID 144396251
2-[[(2Z)-3-methyl-2-(trifluoromethyl)penta-2,4-dienyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 169610916
(2E,4Z)-1-piperazin-1-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one
CID 177186636
2-[[2-[2-Oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]acetamide
CID 8215906
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-propylacetamide
CID 16340830
1-[2-(2,2,2-Trifluoroethylamino)ethyl]-5-(trifluoromethyl)pyridin-2-one
CID 55171674
1-(2-Oxo-2-piperazin-1-ylethyl)-5-(trifluoromethyl)pyridin-2-one
CID 63280254

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoroprop-1-enyl]penta-2,4-dienyl]piperazin-2-one?
The IUPAC name of 1-[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoroprop-1-enyl]penta-2,4-dienyl]piperazin-2-one (CID 144692960) is 1-[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoroprop-1-enyl]penta-2,4-dienyl]piperazin-2-one.
What is the SMILES notation for 1-[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoroprop-1-enyl]penta-2,4-dienyl]piperazin-2-one?
The canonical SMILES for 1-[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoroprop-1-enyl]penta-2,4-dienyl]piperazin-2-one is C=C(/C=C(\C=C\C(F)(F)F)CN1CCNCC1=O)C(F)(F)F.
What is the InChIKey of 1-[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoroprop-1-enyl]penta-2,4-dienyl]piperazin-2-one?
The InChIKey is BIMOZPOUMMNZJX-RCFWGOLESA-N. The full InChI is InChI=1S/C13H14F6N2O/c1-9(13(17,18)19)6-10(2-3-12(14,15)16)8-21-5-4-20-7-11(21)22/h2-3,6,20H,1,4-5,7-8H2/b3-2+,10-6+.
What are the key properties of 1-[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoroprop-1-enyl]penta-2,4-dienyl]piperazin-2-one?
1-[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoroprop-1-enyl]penta-2,4-dienyl]piperazin-2-one has a molecular weight of 328.26 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-4-(trifluoromethyl)-2-[(E)-3,3,3-trifluoroprop-1-enyl]penta-2,4-dienyl]piperazin-2-one is sourced from PubChem (CID 144692960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).