N-[2-(3,5-difluoro-4-trimethylsilylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide

C23H25F2N3O5Si — CID 140781228

IUPACN-[2-(3,5-difluoro-4-trimethylsilylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(C(C(=O)Nc2cc(F)c([Si](C)(C)C)c(F)c2)N(C)C(=O)c2cc(=O)[nH]o2)cc1
InChIInChI=1S/C23H25F2N3O5Si/c1-28(23(31)18-12-19(29)27-33-18)20(13-6-8-15(32-2)9-7-13)22(30)26-14-10-16(24)21(17(25)11-14)34(3,4)5/h6-12,20H,1-5H3,(H,26,30)(H,27,29)
InChIKeyDSPIRKOGNQDWIV-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.25
Rot. Bonds7

About N-[2-(3,5-difluoro-4-trimethylsilylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide

N-[2-(3,5-difluoro-4-trimethylsilylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide (PubChem CID 140781228) has the molecular formula C23H25F2N3O5Si and a molecular weight of 489.55 g/mol. Its IUPAC name is N-[2-(3,5-difluoro-4-trimethylsilylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-difluoro-4-trimethylsilylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide
PubChem CID140781228
Molecular FormulaC23H25F2N3O5Si
Molecular Weight489.55 g/mol
Exact Mass489.15
IUPAC NameN-[2-(3,5-difluoro-4-trimethylsilylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(C(C(=O)Nc2cc(F)c([Si](C)(C)C)c(F)c2)N(C)C(=O)c2cc(=O)[nH]o2)cc1
InChIInChI=1S/C23H25F2N3O5Si/c1-28(23(31)18-12-19(29)27-33-18)20(13-6-8-15(32-2)9-7-13)22(30)26-14-10-16(24)21(17(25)11-14)34(3,4)5/h6-12,20H,1-5H3,(H,26,30)(H,27,29)
InChIKeyDSPIRKOGNQDWIV-UHFFFAOYSA-N
XLogP3.25
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluoro-4-trimethylsilylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[2-(3,5-difluoro-4-trimethylsilylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide (CID 140781228) is N-[2-(3,5-difluoro-4-trimethylsilylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[2-(3,5-difluoro-4-trimethylsilylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[2-(3,5-difluoro-4-trimethylsilylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide is COc1ccc(C(C(=O)Nc2cc(F)c([Si](C)(C)C)c(F)c2)N(C)C(=O)c2cc(=O)[nH]o2)cc1.
What is the InChIKey of N-[2-(3,5-difluoro-4-trimethylsilylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide?
The InChIKey is DSPIRKOGNQDWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O5Si/c1-28(23(31)18-12-19(29)27-33-18)20(13-6-8-15(32-2)9-7-13)22(30)26-14-10-16(24)21(17(25)11-14)34(3,4)5/h6-12,20H,1-5H3,(H,26,30)(H,27,29).
What are the key properties of N-[2-(3,5-difluoro-4-trimethylsilylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide?
N-[2-(3,5-difluoro-4-trimethylsilylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-difluoro-4-trimethylsilylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 140781228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).