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

C22H28F4N4O — CID 142781317

IUPAC2-cyano-2-[4-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
SMILESN#CC(C(N)=O)C1CCC(CCN2CCN(c3ccc(F)c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C22H28F4N4O/c23-20-6-5-17(13-19(20)22(24,25)26)30-11-9-29(10-12-30)8-7-15-1-3-16(4-2-15)18(14-27)21(28)31/h5-6,13,15-16,18H,1-4,7-12H2,(H2,28,31)
InChIKeyHGEQJIJLHSNCFZ-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.79
Rot. Bonds6

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

2-cyano-2-[4-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide (PubChem CID 142781317) has the molecular formula C22H28F4N4O and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-cyano-2-[4-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-cyano-2-[4-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
PubChem CID142781317
Molecular FormulaC22H28F4N4O
Molecular Weight440.49 g/mol
Exact Mass440.22
IUPAC Name2-cyano-2-[4-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
SMILESN#CC(C(N)=O)C1CCC(CCN2CCN(c3ccc(F)c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C22H28F4N4O/c23-20-6-5-17(13-19(20)22(24,25)26)30-11-9-29(10-12-30)8-7-15-1-3-16(4-2-15)18(14-27)21(28)31/h5-6,13,15-16,18H,1-4,7-12H2,(H2,28,31)
InChIKeyHGEQJIJLHSNCFZ-UHFFFAOYSA-N
XLogP3.79
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[4-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide?
The IUPAC name of 2-cyano-2-[4-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide (CID 142781317) is 2-cyano-2-[4-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-cyano-2-[4-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide?
The canonical SMILES for 2-cyano-2-[4-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide is N#CC(C(N)=O)C1CCC(CCN2CCN(c3ccc(F)c(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 2-cyano-2-[4-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide?
The InChIKey is HGEQJIJLHSNCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F4N4O/c23-20-6-5-17(13-19(20)22(24,25)26)30-11-9-29(10-12-30)8-7-15-1-3-16(4-2-15)18(14-27)21(28)31/h5-6,13,15-16,18H,1-4,7-12H2,(H2,28,31).
What are the key properties of 2-cyano-2-[4-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide?
2-cyano-2-[4-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide has a molecular weight of 440.49 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[4-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide is sourced from PubChem (CID 142781317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).