3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile

C21H17F6N3O3S — CID 24945233

IUPAC3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C21H17F6N3O3S/c22-20(23,24)16-3-1-14(2-4-16)11-19(31)29-5-7-30(8-6-29)34(32,33)18-10-15(13-28)9-17(12-18)21(25,26)27/h1-4,9-10,12H,5-8,11H2
InChIKeyUTSDAADSBGMEMZ-UHFFFAOYSA-N
MW505.44 g/mol
LogP3.67
Rot. Bonds4

About 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile

3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 24945233) has the molecular formula C21H17F6N3O3S and a molecular weight of 505.44 g/mol. Its IUPAC name is 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID24945233
Molecular FormulaC21H17F6N3O3S
Molecular Weight505.44 g/mol
Exact Mass505.09
IUPAC Name3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C21H17F6N3O3S/c22-20(23,24)16-3-1-14(2-4-16)11-19(31)29-5-7-30(8-6-29)34(32,33)18-10-15(13-28)9-17(12-18)21(25,26)27/h1-4,9-10,12H,5-8,11H2
InChIKeyUTSDAADSBGMEMZ-UHFFFAOYSA-N
XLogP3.67
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile (CID 24945233) is 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is UTSDAADSBGMEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N3O3S/c22-20(23,24)16-3-1-14(2-4-16)11-19(31)29-5-7-30(8-6-29)34(32,33)18-10-15(13-28)9-17(12-18)21(25,26)27/h1-4,9-10,12H,5-8,11H2.
What are the key properties of 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile?
3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 505.44 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 24945233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).