4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-2-methyl-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide

C26H22ClF7N2O3 — CID 158375388

About 4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-2-methyl-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide

4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-2-methyl-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide (PubChem CID 158375388) has the molecular formula C26H22ClF7N2O3 and a molecular weight of 578.91 g/mol. Its IUPAC name is 4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-2-methyl-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide.

Molecular Properties

• Compound Name: 4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-2-methyl-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide
• PubChem CID: 158375388
• Molecular Formula: C26H22ClF7N2O3
• Molecular Weight: 578.91 g/mol
• Exact Mass: 578.12
• IUPAC Name: 4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-2-methyl-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide
• SMILES: Cc1cc(C2=NO[C@](c3cc(C(F)(F)F)cc(Cl)c3F)(C(F)(F)F)CC2)ccc1C(=O)NC1CC2(COC2)C1
• InChI: InChI=1S/C26H22ClF7N2O3/c1-13-6-14(2-3-17(13)22(37)35-16-9-23(10-16)11-38-12-23)20-4-5-24(39-36-20,26(32,33)34)18-7-15(25(29,30)31)8-19(27)21(18)28/h2-3,6-8,16H,4-5,9-12H2,1H3,(H,35,37)/t24-/m1/s1
• InChIKey: GVCWKSXDWYEESH-XMMPIXPASA-N
• XLogP: 6.69
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.91
LogP ≤ 5	6.69
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]-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-2-methyl-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide?

The IUPAC name of 4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-2-methyl-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide (CID 158375388) is 4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-2-methyl-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide.

What is the SMILES notation for 4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-2-methyl-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide?

The canonical SMILES for 4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-2-methyl-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide is Cc1cc(C2=NO[C@](c3cc(C(F)(F)F)cc(Cl)c3F)(C(F)(F)F)CC2)ccc1C(=O)NC1CC2(COC2)C1.

What is the InChIKey of 4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-2-methyl-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide?

The InChIKey is GVCWKSXDWYEESH-XMMPIXPASA-N. The full InChI is InChI=1S/C26H22ClF7N2O3/c1-13-6-14(2-3-17(13)22(37)35-16-9-23(10-16)11-38-12-23)20-4-5-24(39-36-20,26(32,33)34)18-7-15(25(29,30)31)8-19(27)21(18)28/h2-3,6-8,16H,4-5,9-12H2,1H3,(H,35,37)/t24-/m1/s1.

What are the key properties of 4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-2-methyl-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide?

4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-2-methyl-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide has a molecular weight of 578.91 g/mol, XLogP of 6.69, 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]-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-2-methyl-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide is sourced from PubChem (CID 158375388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).