7-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-4-oxoheptanenitrile

C26H35F4N3O — CID 147708234

IUPAC7-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-4-oxoheptanenitrile
SMILESN#CCCC(=O)CCCC1CCC(CCN2CCN(c3cccc(C(F)(F)F)c3F)CC2)CC1
InChIInChI=1S/C26H35F4N3O/c27-25-23(26(28,29)30)7-2-8-24(25)33-18-16-32(17-19-33)15-13-21-11-9-20(10-12-21)4-1-5-22(34)6-3-14-31/h2,7-8,20-21H,1,3-6,9-13,15-19H2
InChIKeyGUEVGDJUPNCCKZ-UHFFFAOYSA-N
MW481.58 g/mol
LogP6.21
Rot. Bonds10

About 7-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-4-oxoheptanenitrile

7-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-4-oxoheptanenitrile (PubChem CID 147708234) has the molecular formula C26H35F4N3O and a molecular weight of 481.58 g/mol. Its IUPAC name is 7-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-4-oxoheptanenitrile.

Molecular Properties

Compound Name7-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-4-oxoheptanenitrile
PubChem CID147708234
Molecular FormulaC26H35F4N3O
Molecular Weight481.58 g/mol
Exact Mass481.27
IUPAC Name7-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-4-oxoheptanenitrile
SMILESN#CCCC(=O)CCCC1CCC(CCN2CCN(c3cccc(C(F)(F)F)c3F)CC2)CC1
InChIInChI=1S/C26H35F4N3O/c27-25-23(26(28,29)30)7-2-8-24(25)33-18-16-32(17-19-33)15-13-21-11-9-20(10-12-21)4-1-5-22(34)6-3-14-31/h2,7-8,20-21H,1,3-6,9-13,15-19H2
InChIKeyGUEVGDJUPNCCKZ-UHFFFAOYSA-N
XLogP6.21
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-6-imino-5-oxohexanenitrile
CID 162564591
1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-7-methoxyheptan-4-one
CID 118486319
1-(2-cyclohexylethyl)-4-(2,3-difluorophenyl)piperazine
CID 91353015
2-[4-[2-[4-(2,3-difluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-ethoxyacetamide
CID 91366186
5-[[4-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]cyclohexyl]amino]-5-hydroxypentanenitrile
CID 143598737
4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexane-1-carboxamide
CID 68812324
N-[4-[2-[4-[2-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide
CID 156704372
1-(5-fluoro-2-methylphenyl)-4-[2-(4-methylcyclohexyl)ethyl]piperazine;3-oxobutanenitrile
CID 143598669
N-[4-[4-[2-[4-(3-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide
CID 118481210
2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 59810985
2-cyano-2-[4-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 142781317
1-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutan-2-one
CID 159249472

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-4-oxoheptanenitrile?
The IUPAC name of 7-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-4-oxoheptanenitrile (CID 147708234) is 7-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-4-oxoheptanenitrile.
What is the SMILES notation for 7-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-4-oxoheptanenitrile?
The canonical SMILES for 7-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-4-oxoheptanenitrile is N#CCCC(=O)CCCC1CCC(CCN2CCN(c3cccc(C(F)(F)F)c3F)CC2)CC1.
What is the InChIKey of 7-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-4-oxoheptanenitrile?
The InChIKey is GUEVGDJUPNCCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F4N3O/c27-25-23(26(28,29)30)7-2-8-24(25)33-18-16-32(17-19-33)15-13-21-11-9-20(10-12-21)4-1-5-22(34)6-3-14-31/h2,7-8,20-21H,1,3-6,9-13,15-19H2.
What are the key properties of 7-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-4-oxoheptanenitrile?
7-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-4-oxoheptanenitrile has a molecular weight of 481.58 g/mol, XLogP of 6.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-4-oxoheptanenitrile is sourced from PubChem (CID 147708234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).