4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-methylbenzamide

C24H19ClF9N3O3 — CID 178083570

About 4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-methylbenzamide

4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-methylbenzamide (PubChem CID 178083570) has the molecular formula C24H19ClF9N3O3 and a molecular weight of 603.87 g/mol. Its IUPAC name is 4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-methylbenzamide
• PubChem CID: 178083570
• Molecular Formula: C24H19ClF9N3O3
• Molecular Weight: 603.87 g/mol
• Exact Mass: 603.10
• IUPAC Name: 4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-methylbenzamide
• SMILES: Cc1cc(C2=NO[C@@](c3cc(C(F)(F)F)cc(Cl)c3F)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(C)(F)F
• InChI: InChI=1S/C24H19ClF9N3O3/c1-11-5-12(3-4-14(11)20(39)35-9-18(38)36-10-21(2,27)28)17-8-22(40-37-17,24(32,33)34)15-6-13(23(29,30)31)7-16(25)19(15)26/h3-7H,8-10H2,1-2H3,(H,35,39)(H,36,38)/t22-/m0/s1
• InChIKey: HPJBNDGXPDCECT-QFIPXVFZSA-N
• XLogP: 5.89
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.87
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-methylbenzamide?

The IUPAC name of 4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-methylbenzamide (CID 178083570) is 4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-methylbenzamide.

What is the SMILES notation for 4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-methylbenzamide?

The canonical SMILES for 4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-methylbenzamide is Cc1cc(C2=NO[C@@](c3cc(C(F)(F)F)cc(Cl)c3F)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(C)(F)F.

What is the InChIKey of 4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-methylbenzamide?

The InChIKey is HPJBNDGXPDCECT-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H19ClF9N3O3/c1-11-5-12(3-4-14(11)20(39)35-9-18(38)36-10-21(2,27)28)17-8-22(40-37-17,24(32,33)34)15-6-13(23(29,30)31)7-16(25)19(15)26/h3-7H,8-10H2,1-2H3,(H,35,39)(H,36,38)/t22-/m0/s1.

What are the key properties of 4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-methylbenzamide?

4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-methylbenzamide has a molecular weight of 603.87 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-methylbenzamide is sourced from PubChem (CID 178083570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).