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

C24H18ClF9N2O2 — CID 178083452

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

4-[5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3,3-difluorocyclobutyl)methyl]-2-methylbenzamide (PubChem CID 178083452) has the molecular formula C24H18ClF9N2O2 and a molecular weight of 572.86 g/mol. Its IUPAC name is 4-[5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3,3-difluorocyclobutyl)methyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3,3-difluorocyclobutyl)methyl]-2-methylbenzamide
• PubChem CID: 178083452
• Molecular Formula: C24H18ClF9N2O2
• Molecular Weight: 572.86 g/mol
• Exact Mass: 572.09
• IUPAC Name: 4-[5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3,3-difluorocyclobutyl)methyl]-2-methylbenzamide
• SMILES: Cc1cc(C2=NOC(c3cc(Cl)cc(C(F)(F)F)c3F)(C(F)(F)F)C2)ccc1C(=O)NCC1CC(F)(F)C1
• InChI: InChI=1S/C24H18ClF9N2O2/c1-11-4-13(2-3-15(11)20(37)35-10-12-7-21(27,28)8-12)18-9-22(38-36-18,24(32,33)34)16-5-14(25)6-17(19(16)26)23(29,30)31/h2-6,12H,7-10H2,1H3,(H,35,37)
• InChIKey: QVVAXLRFYLCLIM-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.86
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3,3-difluorocyclobutyl)methyl]-2-methylbenzamide (CID 178083452) is 4-[5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3,3-difluorocyclobutyl)methyl]-2-methylbenzamide.

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

The canonical SMILES for 4-[5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3,3-difluorocyclobutyl)methyl]-2-methylbenzamide is Cc1cc(C2=NOC(c3cc(Cl)cc(C(F)(F)F)c3F)(C(F)(F)F)C2)ccc1C(=O)NCC1CC(F)(F)C1.

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

The InChIKey is QVVAXLRFYLCLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF9N2O2/c1-11-4-13(2-3-15(11)20(37)35-10-12-7-21(27,28)8-12)18-9-22(38-36-18,24(32,33)34)16-5-14(25)6-17(19(16)26)23(29,30)31/h2-6,12H,7-10H2,1H3,(H,35,37).

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

4-[5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3,3-difluorocyclobutyl)methyl]-2-methylbenzamide has a molecular weight of 572.86 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3,3-difluorocyclobutyl)methyl]-2-methylbenzamide is sourced from PubChem (CID 178083452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).