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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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).