[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C22H22F3N3O4S — CID 55587048

IUPAC[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2cccc(N3CCCS3(=O)=O)c2)CC1
InChIInChI=1S/C22H22F3N3O4S/c23-22(24,25)18-7-5-16(6-8-18)20(29)26-10-12-27(13-11-26)21(30)17-3-1-4-19(15-17)28-9-2-14-33(28,31)32/h1,3-8,15H,2,9-14H2
InChIKeyYYNIDODXBQKYMR-UHFFFAOYSA-N
MW481.50 g/mol
LogP2.84
Rot. Bonds3

About [4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 55587048) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is [4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID55587048
Molecular FormulaC22H22F3N3O4S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC Name[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2cccc(N3CCCS3(=O)=O)c2)CC1
InChIInChI=1S/C22H22F3N3O4S/c23-22(24,25)18-7-5-16(6-8-18)20(29)26-10-12-27(13-11-26)21(30)17-3-1-4-19(15-17)28-9-2-14-33(28,31)32/h1,3-8,15H,2,9-14H2
InChIKeyYYNIDODXBQKYMR-UHFFFAOYSA-N
XLogP2.84
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-cyclopentylpiperazin-1-yl)-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 128926995
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 7659007
4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-N,N-diethylpiperazine-1-carboxamide
CID 34220448
[3-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 7499097
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 7686080
ethyl 4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperazine-1-carboxylate
CID 7685998
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 120655887
1-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carboxamide
CID 7686132
[4-(1-aminoethyl)piperidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 119520117
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 51473315
[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone
CID 92893031
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 17497673

Frequently Asked Questions

What is the IUPAC name of [4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 55587048) is [4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2cccc(N3CCCS3(=O)=O)c2)CC1.
What is the InChIKey of [4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is YYNIDODXBQKYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c23-22(24,25)18-7-5-16(6-8-18)20(29)26-10-12-27(13-11-26)21(30)17-3-1-4-19(15-17)28-9-2-14-33(28,31)32/h1,3-8,15H,2,9-14H2.
What are the key properties of [4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 481.50 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 55587048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).