1-[4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazin-1-yl]ethanone

C22H31F3N2O — CID 155138994

IUPAC1-[4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(C=C(C)C)CC(C)(C)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H31F3N2O/c1-16(2)14-20(27-12-10-26(11-13-27)17(3)28)15-21(4,5)18-6-8-19(9-7-18)22(23,24)25/h6-9,14,20H,10-13,15H2,1-5H3
InChIKeyMCSNUYYGWACDSR-UHFFFAOYSA-N
MW396.50 g/mol
LogP4.87
Rot. Bonds5

About 1-[4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazin-1-yl]ethanone

1-[4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazin-1-yl]ethanone (PubChem CID 155138994) has the molecular formula C22H31F3N2O and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-[4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazin-1-yl]ethanone
PubChem CID155138994
Molecular FormulaC22H31F3N2O
Molecular Weight396.50 g/mol
Exact Mass396.24
IUPAC Name1-[4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(C=C(C)C)CC(C)(C)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H31F3N2O/c1-16(2)14-20(27-12-10-26(11-13-27)17(3)28)15-21(4,5)18-6-8-19(9-7-18)22(23,24)25/h6-9,14,20H,10-13,15H2,1-5H3
InChIKeyMCSNUYYGWACDSR-UHFFFAOYSA-N
XLogP4.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Brl-52656
CID 9865223
Methyl-AP-237
CID 6447699
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1-(4-Pentan-3-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 18456182
1-(4-Pentan-3-ylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 49860499
1-[3-(4-Tert-butylphenyl)acryloyl]piperidine
CID 874473
1-[3-(4-Tert-butylphenyl)acryloyl]-4-methylpiperidine
CID 887002
N-[3-(4-tert-butylphenyl)propyl]-N-[3-(dimethylamino)propyl]acetamide
CID 1943682
N-Ethyl-N-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-acetamide
CID 44404544
(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]butanamide
CID 57390699
3-Methyl-1-[4-(4-trifluoromethyl-benzyl)-piperazin-1-yl]-butan-1-one
CID 712559
1-Ethyl-4-[3-(4-isopropylphenyl)acryloyl]piperazine
CID 2168517

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazin-1-yl]ethanone (CID 155138994) is 1-[4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(C=C(C)C)CC(C)(C)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazin-1-yl]ethanone?
The InChIKey is MCSNUYYGWACDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N2O/c1-16(2)14-20(27-12-10-26(11-13-27)17(3)28)15-21(4,5)18-6-8-19(9-7-18)22(23,24)25/h6-9,14,20H,10-13,15H2,1-5H3.
What are the key properties of 1-[4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazin-1-yl]ethanone?
1-[4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazin-1-yl]ethanone has a molecular weight of 396.50 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155138994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).