4-[1-[1-[1-(trifluoromethyl)cyclopropyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile

C19H22F3N3O2S — CID 154022398

IUPAC4-[1-[1-[1-(trifluoromethyl)cyclopropyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2CCN(S(=O)(=O)C3CN(C4(C(F)(F)F)CC4)C3)CC2)cc1
InChIInChI=1S/C19H22F3N3O2S/c20-19(21,22)18(7-8-18)24-12-17(13-24)28(26,27)25-9-5-16(6-10-25)15-3-1-14(11-23)2-4-15/h1-4,16-17H,5-10,12-13H2
InChIKeyYCVALMLKBDWUIU-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.85
Rot. Bonds4

About 4-[1-[1-[1-(trifluoromethyl)cyclopropyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile

4-[1-[1-[1-(trifluoromethyl)cyclopropyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile (PubChem CID 154022398) has the molecular formula C19H22F3N3O2S and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-[1-[1-[1-(trifluoromethyl)cyclopropyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[1-[1-(trifluoromethyl)cyclopropyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
PubChem CID154022398
Molecular FormulaC19H22F3N3O2S
Molecular Weight413.47 g/mol
Exact Mass413.14
IUPAC Name4-[1-[1-[1-(trifluoromethyl)cyclopropyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2CCN(S(=O)(=O)C3CN(C4(C(F)(F)F)CC4)C3)CC2)cc1
InChIInChI=1S/C19H22F3N3O2S/c20-19(21,22)18(7-8-18)24-12-17(13-24)28(26,27)25-9-5-16(6-10-25)15-3-1-14(11-23)2-4-15/h1-4,16-17H,5-10,12-13H2
InChIKeyYCVALMLKBDWUIU-UHFFFAOYSA-N
XLogP2.85
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[1-[1-[1-(trifluoromethyl)cyclopropyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-[1-(trifluoromethyl)cyclopropyl]azetidine-1-carboxamide
CID 146373024
2-[1-methylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroethyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 159145729
4-[1-[1-[2-[1-(Trifluoromethyl)cyclopropyl]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
CID 161203435
2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperidin-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile
CID 161307865
Methyl [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methanesulfonate
CID 174226265
4-[[3-(Trifluoromethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 17490916
4-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 26646983
4-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 26646984
trifluoromethanesulfonate;(2S,3S,4S)-1,1,4-trimethyl-3-phenyl-2-prop-2-enylazetidin-1-ium-2-carbonitrile
CID 71490294
[1-[[(1S,3S)-2,2-difluoro-3-phenylcyclopropyl]methyl]piperidin-4-yl]methanesulfonamide
CID 138027708
1-[[(1S,3S)-2,2-difluoro-3-phenylcyclopropyl]methyl]piperidine-4-sulfonamide
CID 146138540
1-[[(1S,3S)-2,2-difluoro-3-phenylcyclopropyl]methyl]piperidine-3-sulfonamide
CID 146138558

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[1-(trifluoromethyl)cyclopropyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[1-[1-(trifluoromethyl)cyclopropyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile (CID 154022398) is 4-[1-[1-[1-(trifluoromethyl)cyclopropyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[1-[1-(trifluoromethyl)cyclopropyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[1-[1-(trifluoromethyl)cyclopropyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile is N#Cc1ccc(C2CCN(S(=O)(=O)C3CN(C4(C(F)(F)F)CC4)C3)CC2)cc1.
What is the InChIKey of 4-[1-[1-[1-(trifluoromethyl)cyclopropyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile?
The InChIKey is YCVALMLKBDWUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2S/c20-19(21,22)18(7-8-18)24-12-17(13-24)28(26,27)25-9-5-16(6-10-25)15-3-1-14(11-23)2-4-15/h1-4,16-17H,5-10,12-13H2.
What are the key properties of 4-[1-[1-[1-(trifluoromethyl)cyclopropyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile?
4-[1-[1-[1-(trifluoromethyl)cyclopropyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile has a molecular weight of 413.47 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[1-(trifluoromethyl)cyclopropyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile is sourced from PubChem (CID 154022398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).