2,2,2-trifluoro-1-[4-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylbenzoyl]azetidin-3-yl]piperazin-1-yl]ethanone

C23H21F6N3O4S — CID 90339846

IUPAC2,2,2-trifluoro-1-[4-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylbenzoyl]azetidin-3-yl]piperazin-1-yl]ethanone
SMILESO=C(c1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CC(N2CCN(C(=O)C(F)(F)F)CC2)C1
InChIInChI=1S/C23H21F6N3O4S/c24-22(25,26)16-2-1-3-19(12-16)37(35,36)18-6-4-15(5-7-18)20(33)32-13-17(14-32)30-8-10-31(11-9-30)21(34)23(27,28)29/h1-7,12,17H,8-11,13-14H2
InChIKeyQQKWUPIRMBXIFS-UHFFFAOYSA-N
MW549.49 g/mol
LogP3.07
Rot. Bonds4

About 2,2,2-trifluoro-1-[4-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylbenzoyl]azetidin-3-yl]piperazin-1-yl]ethanone

2,2,2-trifluoro-1-[4-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylbenzoyl]azetidin-3-yl]piperazin-1-yl]ethanone (PubChem CID 90339846) has the molecular formula C23H21F6N3O4S and a molecular weight of 549.49 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylbenzoyl]azetidin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylbenzoyl]azetidin-3-yl]piperazin-1-yl]ethanone
PubChem CID90339846
Molecular FormulaC23H21F6N3O4S
Molecular Weight549.49 g/mol
Exact Mass549.12
IUPAC Name2,2,2-trifluoro-1-[4-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylbenzoyl]azetidin-3-yl]piperazin-1-yl]ethanone
SMILESO=C(c1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CC(N2CCN(C(=O)C(F)(F)F)CC2)C1
InChIInChI=1S/C23H21F6N3O4S/c24-22(25,26)16-2-1-3-19(12-16)37(35,36)18-6-4-15(5-7-18)20(33)32-13-17(14-32)30-8-10-31(11-9-30)21(34)23(27,28)29/h1-7,12,17H,8-11,13-14H2
InChIKeyQQKWUPIRMBXIFS-UHFFFAOYSA-N
XLogP3.07
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.49
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide
CID 78107329
1-[4-[1-[4-(trifluoromethyl)benzoyl]azetidin-3-yl]piperazin-1-yl]ethanone
CID 84582681
phenyl-[4-[1-[3-[4-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]piperazin-1-yl]methanone
CID 66839871
[4-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 154851904
3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 46850987
(4-methoxy-3-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone
CID 59447218
(4-aminophenyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride
CID 119720545
(3-ethylsulfonylazetidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 121164314
[4-(benzenesulfonyl)phenyl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 7462212
[4-(benzenesulfonyl)phenyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 3146246
cyclopropyl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925087
N,N-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
CID 2401851

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylbenzoyl]azetidin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylbenzoyl]azetidin-3-yl]piperazin-1-yl]ethanone (CID 90339846) is 2,2,2-trifluoro-1-[4-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylbenzoyl]azetidin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylbenzoyl]azetidin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylbenzoyl]azetidin-3-yl]piperazin-1-yl]ethanone is O=C(c1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CC(N2CCN(C(=O)C(F)(F)F)CC2)C1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylbenzoyl]azetidin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is QQKWUPIRMBXIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N3O4S/c24-22(25,26)16-2-1-3-19(12-16)37(35,36)18-6-4-15(5-7-18)20(33)32-13-17(14-32)30-8-10-31(11-9-30)21(34)23(27,28)29/h1-7,12,17H,8-11,13-14H2.
What are the key properties of 2,2,2-trifluoro-1-[4-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylbenzoyl]azetidin-3-yl]piperazin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylbenzoyl]azetidin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 549.49 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylbenzoyl]azetidin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90339846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).