4-[(5R)-5-[4-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

C22H16ClF9N4O3 — CID 166528973

About 4-[(5R)-5-[4-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

4-[(5R)-5-[4-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide (PubChem CID 166528973) has the molecular formula C22H16ClF9N4O3 and a molecular weight of 590.83 g/mol. Its IUPAC name is 4-[(5R)-5-[4-chloro-6-(trifluoromethyl)-2-pyridinyl]-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-[(5R)-5-[4-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
• PubChem CID: 166528973
• Molecular Formula: C22H16ClF9N4O3
• Molecular Weight: 590.83 g/mol
• Exact Mass: 590.08
• IUPAC Name: 4-[(5R)-5-[4-chloro-6-(trifluoromethyl)-2-pyridinyl]-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@](c3cc(Cl)cc(C(F)(F)F)n3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F
• InChI: InChI=1S/C22H16ClF9N4O3/c1-10-4-11(2-3-13(10)18(38)33-8-17(37)34-9-20(24,25)26)14-7-19(39-36-14,22(30,31)32)15-5-12(23)6-16(35-15)21(27,28)29/h2-6H,7-9H2,1H3,(H,33,38)(H,34,37)/t19-/m1/s1
• InChIKey: JTBOYTPTDZGXNQ-LJQANCHMSA-N
• XLogP: 5.05
• TPSA: 92.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.83
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-5-[4-chloro-6-(trifluoromethyl)-2-pyridinyl]-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-[(5R)-5-[4-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide (CID 166528973) is 4-[(5R)-5-[4-chloro-6-(trifluoromethyl)-2-pyridinyl]-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-[(5R)-5-[4-chloro-6-(trifluoromethyl)-2-pyridinyl]-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-[(5R)-5-[4-chloro-6-(trifluoromethyl)-2-pyridinyl]-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@](c3cc(Cl)cc(C(F)(F)F)n3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F.

What is the InChIKey of 4-[(5R)-5-[4-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?

The InChIKey is JTBOYTPTDZGXNQ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H16ClF9N4O3/c1-10-4-11(2-3-13(10)18(38)33-8-17(37)34-9-20(24,25)26)14-7-19(39-36-14,22(30,31)32)15-5-12(23)6-16(35-15)21(27,28)29/h2-6H,7-9H2,1H3,(H,33,38)(H,34,37)/t19-/m1/s1.

What are the key properties of 4-[(5R)-5-[4-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?

4-[(5R)-5-[4-chloro-6-(trifluoromethyl)-2-pyridinyl]-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 590.83 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5R)-5-[4-chloro-6-(trifluoromethyl)-2-pyridinyl]-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 166528973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).