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

C20H14Cl2F7N3O3S — CID 46244603

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

5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide (PubChem CID 46244603) has the molecular formula C20H14Cl2F7N3O3S and a molecular weight of 580.31 g/mol. Its IUPAC name is 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide
• PubChem CID: 46244603
• Molecular Formula: C20H14Cl2F7N3O3S
• Molecular Weight: 580.31 g/mol
• Exact Mass: 579.00
• IUPAC Name: 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide
• SMILES: Cc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)sc1C(=O)NCC(=O)NCC(F)(F)F
• InChI: InChI=1S/C20H14Cl2F7N3O3S/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)
• InChIKey: VSDNZXGANIJZOL-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.31
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide?

The IUPAC name of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide (CID 46244603) is 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide?

The canonical SMILES for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide is Cc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)sc1C(=O)NCC(=O)NCC(F)(F)F.

What is the InChIKey of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide?

The InChIKey is VSDNZXGANIJZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F7N3O3S/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 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide?

5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide has a molecular weight of 580.31 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 46244603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).