4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide

C22H22F3N3O2S — CID 3486012

IUPAC4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
SMILESO=C1OCC(c2ccccc2)N1C1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H22F3N3O2S/c23-22(24,25)17-8-4-5-9-18(17)26-20(31)27-12-10-16(11-13-27)28-19(14-30-21(28)29)15-6-2-1-3-7-15/h1-9,16,19H,10-14H2,(H,26,31)
InChIKeyXHCYBRDOLRYVEE-UHFFFAOYSA-N
MW449.50 g/mol
LogP5.06
Rot. Bonds3

About 4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide

4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide (PubChem CID 3486012) has the molecular formula C22H22F3N3O2S and a molecular weight of 449.50 g/mol. Its IUPAC name is 4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
PubChem CID3486012
Molecular FormulaC22H22F3N3O2S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Name4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
SMILESO=C1OCC(c2ccccc2)N1C1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H22F3N3O2S/c23-22(24,25)17-8-4-5-9-18(17)26-20(31)27-12-10-16(11-13-27)28-19(14-30-21(28)29)15-6-2-1-3-7-15/h1-9,16,19H,10-14H2,(H,26,31)
InChIKeyXHCYBRDOLRYVEE-UHFFFAOYSA-N
XLogP5.06
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidine-1-carbothioamide
CID 3687517
4-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
CID 3675449
ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2727981
dimethyl 5-[[4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]amino]benzene-1,3-dicarboxylate
CID 3869172
3-[1-(5-methylsulfanylthiophene-2-carbonyl)piperidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 3842799
(3R)-3-phenyl-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 51895142
4-(2,3-dimethylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19655090
N-benzyl-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 74226111
(4S)-3-[4-(aminomethyl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one
CID 143706107
4-[2-oxo-2-[4-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]piperidin-1-yl]ethyl]-1,4-benzoxazin-3-one
CID 74228595
2-(2-phenylpyrrolidin-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 18137719
4-cyclopropyl-2-phenyl-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 90566912

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The IUPAC name of 4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide (CID 3486012) is 4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide.
What is the SMILES notation for 4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The canonical SMILES for 4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide is O=C1OCC(c2ccccc2)N1C1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The InChIKey is XHCYBRDOLRYVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2S/c23-22(24,25)17-8-4-5-9-18(17)26-20(31)27-12-10-16(11-13-27)28-19(14-30-21(28)29)15-6-2-1-3-7-15/h1-9,16,19H,10-14H2,(H,26,31).
What are the key properties of 4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide has a molecular weight of 449.50 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide is sourced from PubChem (CID 3486012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).