4-[1-[1-[2-[1-(trifluoromethyl)cyclopropyl]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile

C21H24F3N3O3S — CID 161203435

IUPAC4-[1-[1-[2-[1-(trifluoromethyl)cyclopropyl]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2CCN(S(=O)(=O)C3CN(C(=O)CC4(C(F)(F)F)CC4)C3)CC2)cc1
InChIInChI=1S/C21H24F3N3O3S/c22-21(23,24)20(7-8-20)11-19(28)26-13-18(14-26)31(29,30)27-9-5-17(6-10-27)16-3-1-15(12-25)2-4-16/h1-4,17-18H,5-11,13-14H2
InChIKeyUVHDLXQTMPVVGX-UHFFFAOYSA-N
MW455.50 g/mol
LogP3.01
Rot. Bonds5

About 4-[1-[1-[2-[1-(trifluoromethyl)cyclopropyl]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile

4-[1-[1-[2-[1-(trifluoromethyl)cyclopropyl]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile (PubChem CID 161203435) has the molecular formula C21H24F3N3O3S and a molecular weight of 455.50 g/mol. Its IUPAC name is 4-[1-[1-[2-[1-(trifluoromethyl)cyclopropyl]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[1-[2-[1-(trifluoromethyl)cyclopropyl]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
PubChem CID161203435
Molecular FormulaC21H24F3N3O3S
Molecular Weight455.50 g/mol
Exact Mass455.15
IUPAC Name4-[1-[1-[2-[1-(trifluoromethyl)cyclopropyl]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2CCN(S(=O)(=O)C3CN(C(=O)CC4(C(F)(F)F)CC4)C3)CC2)cc1
InChIInChI=1S/C21H24F3N3O3S/c22-21(23,24)20(7-8-20)11-19(28)26-13-18(14-26)31(29,30)27-9-5-17(6-10-27)16-3-1-15(12-25)2-4-16/h1-4,17-18H,5-11,13-14H2
InChIKeyUVHDLXQTMPVVGX-UHFFFAOYSA-N
XLogP3.01
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2,3-Dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 70802287
3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-[1-(trifluoromethyl)cyclopropyl]azetidine-1-carboxamide
CID 146373024
4-[1-[1-[4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
CID 146373068
4-[1-[1-[1-(Trifluoromethyl)cyclopropyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
CID 154022398
1-[3-[4-(4-Chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone
CID 158409478
4-[1-[1-[2-(5-Fluoro-2-methylphenyl)acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
CID 162006050
N-[(4-cyanophenyl)methylsulfonyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 60493169
(4-Benzylsulfonylpiperazin-1-yl)-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 133770889
(4-Methylsulfonylpiperazin-1-yl)-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 133994979
(6,6-Dioxo-6lambda6-thiaspiro[2.5]octan-2-yl)-[3-[(2-fluorophenyl)methyl]azetidin-1-yl]methanone
CID 137876784
4-[2-Cyano-3-(11,11-difluoro-8-azadispiro[3.0.55.14]undecan-8-yl)-3-oxopropyl]benzonitrile
CID 166263378
4-[1-[1-(3,3-Dimethyl-2-oxobutyl)azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
CID 146372798

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[2-[1-(trifluoromethyl)cyclopropyl]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[1-[2-[1-(trifluoromethyl)cyclopropyl]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile (CID 161203435) is 4-[1-[1-[2-[1-(trifluoromethyl)cyclopropyl]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[1-[2-[1-(trifluoromethyl)cyclopropyl]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[1-[2-[1-(trifluoromethyl)cyclopropyl]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile is N#Cc1ccc(C2CCN(S(=O)(=O)C3CN(C(=O)CC4(C(F)(F)F)CC4)C3)CC2)cc1.
What is the InChIKey of 4-[1-[1-[2-[1-(trifluoromethyl)cyclopropyl]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile?
The InChIKey is UVHDLXQTMPVVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3S/c22-21(23,24)20(7-8-20)11-19(28)26-13-18(14-26)31(29,30)27-9-5-17(6-10-27)16-3-1-15(12-25)2-4-16/h1-4,17-18H,5-11,13-14H2.
What are the key properties of 4-[1-[1-[2-[1-(trifluoromethyl)cyclopropyl]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile?
4-[1-[1-[2-[1-(trifluoromethyl)cyclopropyl]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile has a molecular weight of 455.50 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[2-[1-(trifluoromethyl)cyclopropyl]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile is sourced from PubChem (CID 161203435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).