3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide

C20H14Cl3F6N3O3S — CID 46244682

IUPAC3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide
SMILESCc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)sc1C(=O)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33)
InChIKeyHDKWFBCPLKNOCK-UHFFFAOYSA-N
MW596.76 g/mol
LogP6.01
Rot. Bonds6

About 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide

3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide (PubChem CID 46244682) has the molecular formula C20H14Cl3F6N3O3S and a molecular weight of 596.76 g/mol. Its IUPAC name is 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide
PubChem CID46244682
Molecular FormulaC20H14Cl3F6N3O3S
Molecular Weight596.76 g/mol
Exact Mass594.97
IUPAC Name3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide
SMILESCc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)sc1C(=O)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33)
InChIKeyHDKWFBCPLKNOCK-UHFFFAOYSA-N
XLogP6.01
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.76
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide?
The IUPAC name of 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide (CID 46244682) is 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide is Cc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)sc1C(=O)NCC(=O)NCC(F)(F)F.
What is the InChIKey of 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide?
The InChIKey is HDKWFBCPLKNOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33).
What are the key properties of 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide?
3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide has a molecular weight of 596.76 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 46244682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).