2-[4-[2-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide

C21H28ClFN4O — CID 91168267

IUPAC2-[4-[2-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide
SMILESN#CC(C(N)=O)C1CCC(CCN2CCN(c3cc(F)cc(Cl)c3)CC2)CC1
InChIInChI=1S/C21H28ClFN4O/c22-17-11-18(23)13-19(12-17)27-9-7-26(8-10-27)6-5-15-1-3-16(4-2-15)20(14-24)21(25)28/h11-13,15-16,20H,1-10H2,(H2,25,28)
InChIKeyTUGWGTWQXYFVHL-UHFFFAOYSA-N
MW406.93 g/mol
LogP3.42
Rot. Bonds6

About 2-[4-[2-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide

2-[4-[2-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide (PubChem CID 91168267) has the molecular formula C21H28ClFN4O and a molecular weight of 406.93 g/mol. Its IUPAC name is 2-[4-[2-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide.

Molecular Properties

Compound Name2-[4-[2-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide
PubChem CID91168267
Molecular FormulaC21H28ClFN4O
Molecular Weight406.93 g/mol
Exact Mass406.19
IUPAC Name2-[4-[2-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide
SMILESN#CC(C(N)=O)C1CCC(CCN2CCN(c3cc(F)cc(Cl)c3)CC2)CC1
InChIInChI=1S/C21H28ClFN4O/c22-17-11-18(23)13-19(12-17)27-9-7-26(8-10-27)6-5-15-1-3-16(4-2-15)20(14-24)21(25)28/h11-13,15-16,20H,1-10H2,(H2,25,28)
InChIKeyTUGWGTWQXYFVHL-UHFFFAOYSA-N
XLogP3.42
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.93
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-2-[4-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 142781315
2-cyano-2-[4-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 142781317
2-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide
CID 90752965
2-[4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]propanediamide
CID 91195120
2-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-ethoxyacetamide
CID 90939048
2-[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methoxyacetamide
CID 90900812
4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexane-1-carboxamide
CID 87585240
2-methoxy-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 142781291
4-[4-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-methoxybutanamide
CID 91108973
4-amino-4-[4-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile
CID 162584199
4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]cyclohexan-1-amine
CID 68813544
2-[4-[2-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-ethoxyacetamide
CID 90943462

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide?
The IUPAC name of 2-[4-[2-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide (CID 91168267) is 2-[4-[2-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide.
What is the SMILES notation for 2-[4-[2-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide?
The canonical SMILES for 2-[4-[2-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide is N#CC(C(N)=O)C1CCC(CCN2CCN(c3cc(F)cc(Cl)c3)CC2)CC1.
What is the InChIKey of 2-[4-[2-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide?
The InChIKey is TUGWGTWQXYFVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN4O/c22-17-11-18(23)13-19(12-17)27-9-7-26(8-10-27)6-5-15-1-3-16(4-2-15)20(14-24)21(25)28/h11-13,15-16,20H,1-10H2,(H2,25,28).
What are the key properties of 2-[4-[2-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide?
2-[4-[2-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide has a molecular weight of 406.93 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide is sourced from PubChem (CID 91168267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).