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

C22H15F12N3O3S — CID 46244681

About 5-[5-[3,5-bis(trifluoromethyl)phenyl]-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-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide (PubChem CID 46244681) has the molecular formula C22H15F12N3O3S and a molecular weight of 629.42 g/mol. Its IUPAC name is 5-[5-[3,5-bis(trifluoromethyl)phenyl]-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-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide
• PubChem CID: 46244681
• Molecular Formula: C22H15F12N3O3S
• Molecular Weight: 629.42 g/mol
• Exact Mass: 629.06
• IUPAC Name: 5-[5-[3,5-bis(trifluoromethyl)phenyl]-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(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)sc1C(=O)NCC(=O)NCC(F)(F)F
• InChI: InChI=1S/C22H15F12N3O3S/c1-9-2-14(41-16(9)17(39)35-7-15(38)36-8-19(23,24)25)13-6-18(40-37-13,22(32,33)34)10-3-11(20(26,27)28)5-12(4-10)21(29,30)31/h2-5H,6-8H2,1H3,(H,35,39)(H,36,38)
• InChIKey: DFONLSNZEUQXFJ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.42
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3,5-bis(trifluoromethyl)phenyl]-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-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide (CID 46244681) is 5-[5-[3,5-bis(trifluoromethyl)phenyl]-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-bis(trifluoromethyl)phenyl]-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-bis(trifluoromethyl)phenyl]-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(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)sc1C(=O)NCC(=O)NCC(F)(F)F.

What is the InChIKey of 5-[5-[3,5-bis(trifluoromethyl)phenyl]-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 DFONLSNZEUQXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F12N3O3S/c1-9-2-14(41-16(9)17(39)35-7-15(38)36-8-19(23,24)25)13-6-18(40-37-13,22(32,33)34)10-3-11(20(26,27)28)5-12(4-10)21(29,30)31/h2-5H,6-8H2,1H3,(H,35,39)(H,36,38).

What are the key properties of 5-[5-[3,5-bis(trifluoromethyl)phenyl]-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-bis(trifluoromethyl)phenyl]-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 629.42 g/mol, XLogP of 6.08, 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-bis(trifluoromethyl)phenyl]-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 46244681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).