3-[4-[2-[4-(5-ethoxy-4-methylpentyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile

C28H42F3N3O — CID 162584210

IUPAC3-[4-[2-[4-(5-ethoxy-4-methylpentyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESCCOCC(C)CCCC1CCC(CCN2CCN(c3cc(C#N)cc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C28H42F3N3O/c1-3-35-21-22(2)5-4-6-23-7-9-24(10-8-23)11-12-33-13-15-34(16-14-33)27-18-25(20-32)17-26(19-27)28(29,30)31/h17-19,22-24H,3-16,21H2,1-2H3
InChIKeyHQGITRZZMFGVAK-UHFFFAOYSA-N
MW493.66 g/mol
LogP6.74
Rot. Bonds11

About 3-[4-[2-[4-(5-ethoxy-4-methylpentyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile

3-[4-[2-[4-(5-ethoxy-4-methylpentyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile (PubChem CID 162584210) has the molecular formula C28H42F3N3O and a molecular weight of 493.66 g/mol. Its IUPAC name is 3-[4-[2-[4-(5-ethoxy-4-methylpentyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[4-[2-[4-(5-ethoxy-4-methylpentyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
PubChem CID162584210
Molecular FormulaC28H42F3N3O
Molecular Weight493.66 g/mol
Exact Mass493.33
IUPAC Name3-[4-[2-[4-(5-ethoxy-4-methylpentyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESCCOCC(C)CCCC1CCC(CCN2CCN(c3cc(C#N)cc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C28H42F3N3O/c1-3-35-21-22(2)5-4-6-23-7-9-24(10-8-23)11-12-33-13-15-34(16-14-33)27-18-25(20-32)17-26(19-27)28(29,30)31/h17-19,22-24H,3-16,21H2,1-2H3
InChIKeyHQGITRZZMFGVAK-UHFFFAOYSA-N
XLogP6.74
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.66
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[2-[4-(2-amino-4-ethoxy-3-oxobutyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 162552386
[4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]azanide
CID 154498491
1-[4-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol
CID 143598597
3-[4-[2-(4-methylcyclohexyl)ethyl]piperazin-1-yl]benzonitrile
CID 166832836
4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexane-1-carboxamide
CID 87585240
2-[4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]propanediamide
CID 91195120
2-ethoxy-N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide;hydrochloride
CID 161309199
2-ethoxy-1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]ethanone
CID 24780925
3-[4-[4-[2-[4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1-azabicyclo[1.1.0]butan-2-yl]-3-oxopropanenitrile
CID 162584201
1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]ethanone
CID 157343351
2-cyano-2-methyl-N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]propanamide
CID 24781656
3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 102817261

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(5-ethoxy-4-methylpentyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[4-[2-[4-(5-ethoxy-4-methylpentyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile (CID 162584210) is 3-[4-[2-[4-(5-ethoxy-4-methylpentyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[4-[2-[4-(5-ethoxy-4-methylpentyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[4-[2-[4-(5-ethoxy-4-methylpentyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile is CCOCC(C)CCCC1CCC(CCN2CCN(c3cc(C#N)cc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 3-[4-[2-[4-(5-ethoxy-4-methylpentyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is HQGITRZZMFGVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42F3N3O/c1-3-35-21-22(2)5-4-6-23-7-9-24(10-8-23)11-12-33-13-15-34(16-14-33)27-18-25(20-32)17-26(19-27)28(29,30)31/h17-19,22-24H,3-16,21H2,1-2H3.
What are the key properties of 3-[4-[2-[4-(5-ethoxy-4-methylpentyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile?
3-[4-[2-[4-(5-ethoxy-4-methylpentyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 493.66 g/mol, XLogP of 6.74, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(5-ethoxy-4-methylpentyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 162584210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).