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

C22H15ClF9N3O2 — CID 178083531

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

5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3,3-difluorocyclobutyl)-3-methylpyridine-2-carboxamide (PubChem CID 178083531) has the molecular formula C22H15ClF9N3O2 and a molecular weight of 559.82 g/mol. Its IUPAC name is 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3,3-difluorocyclobutyl)-3-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3,3-difluorocyclobutyl)-3-methylpyridine-2-carboxamide
• PubChem CID: 178083531
• Molecular Formula: C22H15ClF9N3O2
• Molecular Weight: 559.82 g/mol
• Exact Mass: 559.07
• IUPAC Name: 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3,3-difluorocyclobutyl)-3-methylpyridine-2-carboxamide
• SMILES: Cc1cc(C2=NOC(c3cc(C(F)(F)F)cc(Cl)c3F)(C(F)(F)F)C2)cnc1C(=O)NC1CC(F)(F)C1
• InChI: InChI=1S/C22H15ClF9N3O2/c1-9-2-10(8-33-17(9)18(36)34-12-5-19(25,26)6-12)15-7-20(37-35-15,22(30,31)32)13-3-11(21(27,28)29)4-14(23)16(13)24/h2-4,8,12H,5-7H2,1H3,(H,34,36)
• InChIKey: CRRHRZYVPKLBTP-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.82
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3,3-difluorocyclobutyl)-3-methylpyridine-2-carboxamide (CID 178083531) is 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3,3-difluorocyclobutyl)-3-methylpyridine-2-carboxamide.

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

The canonical SMILES for 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3,3-difluorocyclobutyl)-3-methylpyridine-2-carboxamide is Cc1cc(C2=NOC(c3cc(C(F)(F)F)cc(Cl)c3F)(C(F)(F)F)C2)cnc1C(=O)NC1CC(F)(F)C1.

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

The InChIKey is CRRHRZYVPKLBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF9N3O2/c1-9-2-10(8-33-17(9)18(36)34-12-5-19(25,26)6-12)15-7-20(37-35-15,22(30,31)32)13-3-11(21(27,28)29)4-14(23)16(13)24/h2-4,8,12H,5-7H2,1H3,(H,34,36).

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

5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3,3-difluorocyclobutyl)-3-methylpyridine-2-carboxamide has a molecular weight of 559.82 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3,3-difluorocyclobutyl)-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 178083531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).