benzyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate

C24H24F3N3O4S — CID 3874632

IUPACbenzyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
SMILESO=C(OCc1ccccc1)C1COC(=O)N1C1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C24H24F3N3O4S/c25-24(26,27)18-8-4-5-9-19(18)28-22(35)29-12-10-17(11-13-29)30-20(15-34-23(30)32)21(31)33-14-16-6-2-1-3-7-16/h1-9,17,20H,10-15H2,(H,28,35)
InChIKeyQXLLXMFGVYOEFM-UHFFFAOYSA-N
MW507.53 g/mol
LogP4.43
Rot. Bonds5

About benzyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate

benzyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate (PubChem CID 3874632) has the molecular formula C24H24F3N3O4S and a molecular weight of 507.53 g/mol. Its IUPAC name is benzyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
PubChem CID3874632
Molecular FormulaC24H24F3N3O4S
Molecular Weight507.53 g/mol
Exact Mass507.14
IUPAC Namebenzyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
SMILESO=C(OCc1ccccc1)C1COC(=O)N1C1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C24H24F3N3O4S/c25-24(26,27)18-8-4-5-9-19(18)28-22(35)29-12-10-17(11-13-29)30-20(15-34-23(30)32)21(31)33-14-16-6-2-1-3-7-16/h1-9,17,20H,10-15H2,(H,28,35)
InChIKeyQXLLXMFGVYOEFM-UHFFFAOYSA-N
XLogP4.43
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate with MolForge

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Related Compounds

methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylmethoxypropanoate
CID 135012157
3-[1-(2-amino-3-phenylmethoxypropanoyl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid
CID 69687023
3-[1-[(2R)-2-amino-3-phenylmethoxypropanoyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid
CID 69687093
2,2,2-trifluoro-N-[1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylmethoxypropan-2-yl]acetamide
CID 87950996
2,2,2-trifluoro-N-[(2R)-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-phenylmethoxypropan-2-yl]acetamide
CID 87951022
Benzyl 2-oxo-4-phenyl-6-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,8-triazaspiro[4.5]decane-8-carboxylate
CID 139909526
3-Phenyl-5-(phenylmethoxymethyl)-2-sulfanylideneimidazolidin-4-one
CID 15295750
4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
CID 3266046
4-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-N-(2,3,4-trifluorophenyl)piperidine-1-carboxamide
CID 3313547
4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
CID 3486012
Methyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
CID 3711016
Ethyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
CID 3752584

Frequently Asked Questions

What is the IUPAC name of benzyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The IUPAC name of benzyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate (CID 3874632) is benzyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for benzyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for benzyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate is O=C(OCc1ccccc1)C1COC(=O)N1C1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of benzyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The InChIKey is QXLLXMFGVYOEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4S/c25-24(26,27)18-8-4-5-9-19(18)28-22(35)29-12-10-17(11-13-29)30-20(15-34-23(30)32)21(31)33-14-16-6-2-1-3-7-16/h1-9,17,20H,10-15H2,(H,28,35).
What are the key properties of benzyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
benzyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate has a molecular weight of 507.53 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 3874632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).