2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pentanamide

C30H25F3N2O4 — CID 15948518

About 2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pentanamide

2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pentanamide (PubChem CID 15948518) has the molecular formula C30H25F3N2O4 and a molecular weight of 534.53 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pentanamide.

Molecular Properties

• Compound Name: 2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pentanamide
• PubChem CID: 15948518
• Molecular Formula: C30H25F3N2O4
• Molecular Weight: 534.53 g/mol
• Exact Mass: 534.18
• IUPAC Name: 2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pentanamide
• SMILES: Cc1noc(=O)c2ccc(NC(=O)C(O)(C#Cc3ccc(C(F)(F)F)cc3)CC(C)(C)c3ccccc3)cc12
• InChI: InChI=1S/C30H25F3N2O4/c1-19-25-17-23(13-14-24(25)26(36)39-35-19)34-27(37)29(38,18-28(2,3)21-7-5-4-6-8-21)16-15-20-9-11-22(12-10-20)30(31,32)33/h4-14,17,38H,18H2,1-3H3,(H,34,37)
• InChIKey: FCGHGCFECRJXQX-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.53
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pentanamide?

The IUPAC name of 2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pentanamide (CID 15948518) is 2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pentanamide.

What is the SMILES notation for 2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pentanamide?

The canonical SMILES for 2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pentanamide is Cc1noc(=O)c2ccc(NC(=O)C(O)(C#Cc3ccc(C(F)(F)F)cc3)CC(C)(C)c3ccccc3)cc12.

What is the InChIKey of 2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pentanamide?

The InChIKey is FCGHGCFECRJXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N2O4/c1-19-25-17-23(13-14-24(25)26(36)39-35-19)34-27(37)29(38,18-28(2,3)21-7-5-4-6-8-21)16-15-20-9-11-22(12-10-20)30(31,32)33/h4-14,17,38H,18H2,1-3H3,(H,34,37).

What are the key properties of 2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pentanamide?

2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pentanamide has a molecular weight of 534.53 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pentanamide is sourced from PubChem (CID 15948518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).