4-[1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile

C20H21F6N3O4S — CID 146373068

IUPAC4-[1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2CCN(S(=O)(=O)C3CN(C(=O)CC(O)(C(F)(F)F)C(F)(F)F)C3)CC2)cc1
InChIInChI=1S/C20H21F6N3O4S/c21-19(22,23)18(31,20(24,25)26)9-17(30)28-11-16(12-28)34(32,33)29-7-5-15(6-8-29)14-3-1-13(10-27)2-4-14/h1-4,15-16,31H,5-9,11-12H2
InChIKeyRQYUVNANIZMEJU-UHFFFAOYSA-N
MW513.46 g/mol
LogP2.52
Rot. Bonds5

About 4-[1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile

4-[1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile (PubChem CID 146373068) has the molecular formula C20H21F6N3O4S and a molecular weight of 513.46 g/mol. Its IUPAC name is 4-[1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
PubChem CID146373068
Molecular FormulaC20H21F6N3O4S
Molecular Weight513.46 g/mol
Exact Mass513.12
IUPAC Name4-[1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2CCN(S(=O)(=O)C3CN(C(=O)CC(O)(C(F)(F)F)C(F)(F)F)C3)CC2)cc1
InChIInChI=1S/C20H21F6N3O4S/c21-19(22,23)18(31,20(24,25)26)9-17(30)28-11-16(12-28)34(32,33)29-7-5-15(6-8-29)14-3-1-13(10-27)2-4-14/h1-4,15-16,31H,5-9,11-12H2
InChIKeyRQYUVNANIZMEJU-UHFFFAOYSA-N
XLogP2.52
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[1-[2-[1-(Trifluoromethyl)cyclopropyl]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
CID 161203435
4-[1-[1-(3,3-Dimethylbutanoyl)azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
CID 157623395
4-[1-[1-[(3R)-3-(hydroxymethyl)-4-methylpentanoyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
CID 161779379

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile (CID 146373068) is 4-[1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile is N#Cc1ccc(C2CCN(S(=O)(=O)C3CN(C(=O)CC(O)(C(F)(F)F)C(F)(F)F)C3)CC2)cc1.
What is the InChIKey of 4-[1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile?
The InChIKey is RQYUVNANIZMEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6N3O4S/c21-19(22,23)18(31,20(24,25)26)9-17(30)28-11-16(12-28)34(32,33)29-7-5-15(6-8-29)14-3-1-13(10-27)2-4-14/h1-4,15-16,31H,5-9,11-12H2.
What are the key properties of 4-[1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile?
4-[1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile has a molecular weight of 513.46 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile is sourced from PubChem (CID 146373068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).