N-(1-cyanocycloheptyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide

C21H27F3N4O3S — CID 30666896

IUPACN-(1-cyanocycloheptyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
SMILESN#CC1(NC(=O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CCCCCC1
InChIInChI=1S/C21H27F3N4O3S/c22-21(23,24)17-6-5-7-18(14-17)32(30,31)28-12-10-27(11-13-28)15-19(29)26-20(16-25)8-3-1-2-4-9-20/h5-7,14H,1-4,8-13,15H2,(H,26,29)
InChIKeyJXHDDJVIHVTJGQ-UHFFFAOYSA-N
MW472.53 g/mol
LogP2.74
Rot. Bonds5

About N-(1-cyanocycloheptyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide

N-(1-cyanocycloheptyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide (PubChem CID 30666896) has the molecular formula C21H27F3N4O3S and a molecular weight of 472.53 g/mol. Its IUPAC name is N-(1-cyanocycloheptyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1-cyanocycloheptyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
PubChem CID30666896
Molecular FormulaC21H27F3N4O3S
Molecular Weight472.53 g/mol
Exact Mass472.18
IUPAC NameN-(1-cyanocycloheptyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
SMILESN#CC1(NC(=O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CCCCCC1
InChIInChI=1S/C21H27F3N4O3S/c22-21(23,24)17-6-5-7-18(14-17)32(30,31)28-12-10-27(11-13-28)15-19(29)26-20(16-25)8-3-1-2-4-9-20/h5-7,14H,1-4,8-13,15H2,(H,26,29)
InChIKeyJXHDDJVIHVTJGQ-UHFFFAOYSA-N
XLogP2.74
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1-cyanocyclopentyl)acetamide
CID 2471662
N-(1-cyanocycloheptyl)-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]acetamide
CID 30667403
N-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 40752351
N-ethyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 37307613
N-butan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 42913680
N-(1-cyanocyclopentyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 9393591
1-(2-chloroprop-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 78818186
N-(1-cyanocyclohexyl)-3-(trifluoromethyl)benzamide
CID 60592180
N-(4-methoxyphenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 17424565
tert-butyl 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetate
CID 8689315
N-(1-cyanocyclopentyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8001169
N-(1-cyanocycloheptyl)-2-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]acetamide
CID 52675624

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocycloheptyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-(1-cyanocycloheptyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide (CID 30666896) is N-(1-cyanocycloheptyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-(1-cyanocycloheptyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-(1-cyanocycloheptyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide is N#CC1(NC(=O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CCCCCC1.
What is the InChIKey of N-(1-cyanocycloheptyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide?
The InChIKey is JXHDDJVIHVTJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O3S/c22-21(23,24)17-6-5-7-18(14-17)32(30,31)28-12-10-27(11-13-28)15-19(29)26-20(16-25)8-3-1-2-4-9-20/h5-7,14H,1-4,8-13,15H2,(H,26,29).
What are the key properties of N-(1-cyanocycloheptyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide?
N-(1-cyanocycloheptyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide has a molecular weight of 472.53 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocycloheptyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 30666896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).