4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzonitrile

C20H19F3N2O2S — CID 46086979

IUPAC4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C20H19F3N2O2S/c21-20(22,23)18-5-1-15(2-6-18)13-16-9-11-25(12-10-16)28(26,27)19-7-3-17(14-24)4-8-19/h1-8,16H,9-13H2
InChIKeyFHULKRQOOZMMKJ-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.22
Rot. Bonds4

About 4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzonitrile

4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 46086979) has the molecular formula C20H19F3N2O2S and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID46086979
Molecular FormulaC20H19F3N2O2S
Molecular Weight408.45 g/mol
Exact Mass408.11
IUPAC Name4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C20H19F3N2O2S/c21-20(22,23)18-5-1-15(2-6-18)13-16-9-11-25(12-10-16)28(26,27)19-7-3-17(14-24)4-8-19/h1-8,16H,9-13H2
InChIKeyFHULKRQOOZMMKJ-UHFFFAOYSA-N
XLogP4.22
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzonitrile (CID 46086979) is 4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCC(Cc3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is FHULKRQOOZMMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2S/c21-20(22,23)18-5-1-15(2-6-18)13-16-9-11-25(12-10-16)28(26,27)19-7-3-17(14-24)4-8-19/h1-8,16H,9-13H2.
What are the key properties of 4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzonitrile?
4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 408.45 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 46086979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).