N-[(5R)-3-methoxy-5-methyl-5,6-dihydro-4H-oxazin-6-yl]-2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide

C24H21Cl3F3N3O4 — CID 162605207

About N-[(5R)-3-methoxy-5-methyl-5,6-dihydro-4H-oxazin-6-yl]-2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide

N-[(5R)-3-methoxy-5-methyl-5,6-dihydro-4H-oxazin-6-yl]-2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide (PubChem CID 162605207) has the molecular formula C24H21Cl3F3N3O4 and a molecular weight of 578.80 g/mol. Its IUPAC name is N-[(5R)-3-methoxy-5-methyl-5,6-dihydro-4H-oxazin-6-yl]-2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(5R)-3-methoxy-5-methyl-5,6-dihydro-4H-oxazin-6-yl]-2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide
• PubChem CID: 162605207
• Molecular Formula: C24H21Cl3F3N3O4
• Molecular Weight: 578.80 g/mol
• Exact Mass: 577.05
• IUPAC Name: N-[(5R)-3-methoxy-5-methyl-5,6-dihydro-4H-oxazin-6-yl]-2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide
• SMILES: COC1=NOC(NC(=O)c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2C)[C@H](C)C1
• InChI: InChI=1S/C24H21Cl3F3N3O4/c1-11-6-13(4-5-15(11)21(34)31-22-12(2)7-19(35-3)33-36-22)18-10-23(37-32-18,24(28,29)30)14-8-16(25)20(27)17(26)9-14/h4-6,8-9,12,22H,7,10H2,1-3H3,(H,31,34)/t12-,22?,23?/m1/s1
• InChIKey: DDWNTXJXKLNUIA-OEUPSVAESA-N
• XLogP: 6.61
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.80
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-3-methoxy-5-methyl-5,6-dihydro-4H-oxazin-6-yl]-2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide?

The IUPAC name of N-[(5R)-3-methoxy-5-methyl-5,6-dihydro-4H-oxazin-6-yl]-2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide (CID 162605207) is N-[(5R)-3-methoxy-5-methyl-5,6-dihydro-4H-oxazin-6-yl]-2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide.

What is the SMILES notation for N-[(5R)-3-methoxy-5-methyl-5,6-dihydro-4H-oxazin-6-yl]-2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide?

The canonical SMILES for N-[(5R)-3-methoxy-5-methyl-5,6-dihydro-4H-oxazin-6-yl]-2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide is COC1=NOC(NC(=O)c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2C)[C@H](C)C1.

What is the InChIKey of N-[(5R)-3-methoxy-5-methyl-5,6-dihydro-4H-oxazin-6-yl]-2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide?

The InChIKey is DDWNTXJXKLNUIA-OEUPSVAESA-N. The full InChI is InChI=1S/C24H21Cl3F3N3O4/c1-11-6-13(4-5-15(11)21(34)31-22-12(2)7-19(35-3)33-36-22)18-10-23(37-32-18,24(28,29)30)14-8-16(25)20(27)17(26)9-14/h4-6,8-9,12,22H,7,10H2,1-3H3,(H,31,34)/t12-,22?,23?/m1/s1.

What are the key properties of N-[(5R)-3-methoxy-5-methyl-5,6-dihydro-4H-oxazin-6-yl]-2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide?

N-[(5R)-3-methoxy-5-methyl-5,6-dihydro-4H-oxazin-6-yl]-2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide has a molecular weight of 578.80 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-3-methoxy-5-methyl-5,6-dihydro-4H-oxazin-6-yl]-2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide is sourced from PubChem (CID 162605207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).