N'-(4-methylsulfanylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]oxamide

C17H16F3N3O3S — CID 47044343

IUPACN'-(4-methylsulfanylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]oxamide
SMILESCSc1ccc(NC(=O)C(=O)NCc2ccnc(OCC(F)(F)F)c2)cc1
InChIInChI=1S/C17H16F3N3O3S/c1-27-13-4-2-12(3-5-13)23-16(25)15(24)22-9-11-6-7-21-14(8-11)26-10-17(18,19)20/h2-8H,9-10H2,1H3,(H,22,24)(H,23,25)
InChIKeyGYQSJJJVRSBHBF-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.00
Rot. Bonds6

About N'-(4-methylsulfanylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]oxamide

N'-(4-methylsulfanylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]oxamide (PubChem CID 47044343) has the molecular formula C17H16F3N3O3S and a molecular weight of 399.39 g/mol. Its IUPAC name is N'-(4-methylsulfanylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]oxamide.

Molecular Properties

Compound NameN'-(4-methylsulfanylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]oxamide
PubChem CID47044343
Molecular FormulaC17H16F3N3O3S
Molecular Weight399.39 g/mol
Exact Mass399.09
IUPAC NameN'-(4-methylsulfanylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]oxamide
SMILESCSc1ccc(NC(=O)C(=O)NCc2ccnc(OCC(F)(F)F)c2)cc1
InChIInChI=1S/C17H16F3N3O3S/c1-27-13-4-2-12(3-5-13)23-16(25)15(24)22-9-11-6-7-21-14(8-11)26-10-17(18,19)20/h2-8H,9-10H2,1H3,(H,22,24)(H,23,25)
InChIKeyGYQSJJJVRSBHBF-UHFFFAOYSA-N
XLogP3.00
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate
CID 171787356
1-(tert-butylsulfanylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 155043342
N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyridine-4-carboxamide
CID 39503685
2-(5-fluoro-2-methylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]acetamide
CID 171787141
1-amino-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 119847030
3,3-dimethyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclobutane-1-carboxamide
CID 178036152
methyl 3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoylamino]benzoate
CID 47040078
N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]spiro[2.3]hexane-5-carboxamide
CID 178036109
1-(1-bicyclo[1.1.1]pentanyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 162524382
2-hydroxy-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclopentane-1-carboxamide
CID 110014086
5-amino-2-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]benzamide;dihydrochloride
CID 120641796
tert-butyl N-[2-[[N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885332

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylsulfanylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]oxamide?
The IUPAC name of N'-(4-methylsulfanylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]oxamide (CID 47044343) is N'-(4-methylsulfanylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]oxamide.
What is the SMILES notation for N'-(4-methylsulfanylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]oxamide?
The canonical SMILES for N'-(4-methylsulfanylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]oxamide is CSc1ccc(NC(=O)C(=O)NCc2ccnc(OCC(F)(F)F)c2)cc1.
What is the InChIKey of N'-(4-methylsulfanylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]oxamide?
The InChIKey is GYQSJJJVRSBHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3S/c1-27-13-4-2-12(3-5-13)23-16(25)15(24)22-9-11-6-7-21-14(8-11)26-10-17(18,19)20/h2-8H,9-10H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N'-(4-methylsulfanylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]oxamide?
N'-(4-methylsulfanylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]oxamide has a molecular weight of 399.39 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylsulfanylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]oxamide is sourced from PubChem (CID 47044343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).