4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-N-(4-cyanophenyl)-2-methylbenzamide

C28H19ClF7N3O2 — CID 156532701

About 4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-N-(4-cyanophenyl)-2-methylbenzamide

4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-N-(4-cyanophenyl)-2-methylbenzamide (PubChem CID 156532701) has the molecular formula C28H19ClF7N3O2 and a molecular weight of 597.92 g/mol. Its IUPAC name is 4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-N-(4-cyanophenyl)-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-N-(4-cyanophenyl)-2-methylbenzamide
• PubChem CID: 156532701
• Molecular Formula: C28H19ClF7N3O2
• Molecular Weight: 597.92 g/mol
• Exact Mass: 597.11
• IUPAC Name: 4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-N-(4-cyanophenyl)-2-methylbenzamide
• SMILES: Cc1cc(C2=NO[C@](c3cc(C(F)(F)F)cc(Cl)c3F)(C(F)(F)F)C(C)C2)ccc1C(=O)Nc1ccc(C#N)cc1
• InChI: InChI=1S/C28H19ClF7N3O2/c1-14-9-17(5-8-20(14)25(40)38-19-6-3-16(13-37)4-7-19)23-10-15(2)26(41-39-23,28(34,35)36)21-11-18(27(31,32)33)12-22(29)24(21)30/h3-9,11-12,15H,10H2,1-2H3,(H,38,40)/t15?,26-/m1/s1
• InChIKey: CDIZRILHQSQFOW-LYGOMILNSA-N
• XLogP: 8.15
• TPSA: 74.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.92
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-N-(4-cyanophenyl)-2-methylbenzamide?

The IUPAC name of 4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-N-(4-cyanophenyl)-2-methylbenzamide (CID 156532701) is 4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-N-(4-cyanophenyl)-2-methylbenzamide.

What is the SMILES notation for 4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-N-(4-cyanophenyl)-2-methylbenzamide?

The canonical SMILES for 4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-N-(4-cyanophenyl)-2-methylbenzamide is Cc1cc(C2=NO[C@](c3cc(C(F)(F)F)cc(Cl)c3F)(C(F)(F)F)C(C)C2)ccc1C(=O)Nc1ccc(C#N)cc1.

What is the InChIKey of 4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-N-(4-cyanophenyl)-2-methylbenzamide?

The InChIKey is CDIZRILHQSQFOW-LYGOMILNSA-N. The full InChI is InChI=1S/C28H19ClF7N3O2/c1-14-9-17(5-8-20(14)25(40)38-19-6-3-16(13-37)4-7-19)23-10-15(2)26(41-39-23,28(34,35)36)21-11-18(27(31,32)33)12-22(29)24(21)30/h3-9,11-12,15H,10H2,1-2H3,(H,38,40)/t15?,26-/m1/s1.

What are the key properties of 4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-N-(4-cyanophenyl)-2-methylbenzamide?

4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-N-(4-cyanophenyl)-2-methylbenzamide has a molecular weight of 597.92 g/mol, XLogP of 8.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-N-(4-cyanophenyl)-2-methylbenzamide is sourced from PubChem (CID 156532701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).