4-[(5S)-5-(3-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

C22H18ClF6N3O3 — CID 178047500

About 4-[(5S)-5-(3-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

4-[(5S)-5-(3-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide (PubChem CID 178047500) has the molecular formula C22H18ClF6N3O3 and a molecular weight of 521.85 g/mol. Its IUPAC name is 4-[(5S)-5-(3-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[(5S)-5-(3-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
• PubChem CID: 178047500
• Molecular Formula: C22H18ClF6N3O3
• Molecular Weight: 521.85 g/mol
• Exact Mass: 521.09
• IUPAC Name: 4-[(5S)-5-(3-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
• SMILES: Cc1cc(C2=NO[C@@](c3cccc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F
• InChI: InChI=1S/C22H18ClF6N3O3/c1-12-7-13(5-6-16(12)19(34)30-10-18(33)31-11-21(24,25)26)17-9-20(35-32-17,22(27,28)29)14-3-2-4-15(23)8-14/h2-8H,9-11H2,1H3,(H,30,34)(H,31,33)/t20-/m0/s1
• InChIKey: JXOJTDRHGXPOON-FQEVSTJZSA-N
• XLogP: 4.64
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.85
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-(3-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?

The IUPAC name of 4-[(5S)-5-(3-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide (CID 178047500) is 4-[(5S)-5-(3-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide.

What is the SMILES notation for 4-[(5S)-5-(3-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?

The canonical SMILES for 4-[(5S)-5-(3-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide is Cc1cc(C2=NO[C@@](c3cccc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F.

What is the InChIKey of 4-[(5S)-5-(3-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?

The InChIKey is JXOJTDRHGXPOON-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18ClF6N3O3/c1-12-7-13(5-6-16(12)19(34)30-10-18(33)31-11-21(24,25)26)17-9-20(35-32-17,22(27,28)29)14-3-2-4-15(23)8-14/h2-8H,9-11H2,1H3,(H,30,34)(H,31,33)/t20-/m0/s1.

What are the key properties of 4-[(5S)-5-(3-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?

4-[(5S)-5-(3-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide has a molecular weight of 521.85 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5S)-5-(3-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide is sourced from PubChem (CID 178047500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).