1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexen-1-yl]propan-2-one

C22H29F3N2O — CID 90968924

IUPAC1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexen-1-yl]propan-2-one
SMILESCC(=O)CC1=CCC(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C22H29F3N2O/c1-17(28)15-19-7-5-18(6-8-19)9-10-26-11-13-27(14-12-26)21-4-2-3-20(16-21)22(23,24)25/h2-4,7,16,18H,5-6,8-15H2,1H3
InChIKeyANYIDKMBUKOKFK-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.92
Rot. Bonds6

About 1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexen-1-yl]propan-2-one

1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexen-1-yl]propan-2-one (PubChem CID 90968924) has the molecular formula C22H29F3N2O and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexen-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexen-1-yl]propan-2-one
PubChem CID90968924
Molecular FormulaC22H29F3N2O
Molecular Weight394.48 g/mol
Exact Mass394.22
IUPAC Name1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexen-1-yl]propan-2-one
SMILESCC(=O)CC1=CCC(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C22H29F3N2O/c1-17(28)15-19-7-5-18(6-8-19)9-10-26-11-13-27(14-12-26)21-4-2-3-20(16-21)22(23,24)25/h2-4,7,16,18H,5-6,8-15H2,1H3
InChIKeyANYIDKMBUKOKFK-UHFFFAOYSA-N
XLogP4.92
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]ethanone
CID 157343351
2-ethoxy-1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]ethanone
CID 24780925
2-oxo-N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]butanamide;hydrochloride
CID 90323221
2-cyano-2-methyl-N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]propanamide
CID 24781656
2-methoxy-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 142781291
2-ethoxy-N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide;hydrochloride
CID 161309199
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
methyl N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 70526234
N'-hydrazinylidene-N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]butanediamide
CID 118486309
1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid
CID 13035993
(Z)-but-2-enedioic acid;N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]acetamide
CID 15942812
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexen-1-yl]propan-2-one?
The IUPAC name of 1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexen-1-yl]propan-2-one (CID 90968924) is 1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexen-1-yl]propan-2-one.
What is the SMILES notation for 1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexen-1-yl]propan-2-one?
The canonical SMILES for 1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexen-1-yl]propan-2-one is CC(=O)CC1=CCC(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexen-1-yl]propan-2-one?
The InChIKey is ANYIDKMBUKOKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O/c1-17(28)15-19-7-5-18(6-8-19)9-10-26-11-13-27(14-12-26)21-4-2-3-20(16-21)22(23,24)25/h2-4,7,16,18H,5-6,8-15H2,1H3.
What are the key properties of 1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexen-1-yl]propan-2-one?
1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexen-1-yl]propan-2-one has a molecular weight of 394.48 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexen-1-yl]propan-2-one is sourced from PubChem (CID 90968924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).