2-[[1-(2-chloro-5-fluorophenyl)cyclobutyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide

C23H19ClF4N2O4 — CID 15984936

About 2-[[1-(2-chloro-5-fluorophenyl)cyclobutyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide

2-[[1-(2-chloro-5-fluorophenyl)cyclobutyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide (PubChem CID 15984936) has the molecular formula C23H19ClF4N2O4 and a molecular weight of 498.86 g/mol. Its IUPAC name is 2-[[1-(2-chloro-5-fluorophenyl)cyclobutyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide.

Molecular Properties

• Compound Name: 2-[[1-(2-chloro-5-fluorophenyl)cyclobutyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
• PubChem CID: 15984936
• Molecular Formula: C23H19ClF4N2O4
• Molecular Weight: 498.86 g/mol
• Exact Mass: 498.10
• IUPAC Name: 2-[[1-(2-chloro-5-fluorophenyl)cyclobutyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
• SMILES: Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(c4cc(F)ccc4Cl)CCC3)C(F)(F)F)cc12
• InChI: InChI=1S/C23H19ClF4N2O4/c1-12-16-10-14(4-5-15(16)19(31)34-30-12)29-20(32)22(33,23(26,27)28)11-21(7-2-8-21)17-9-13(25)3-6-18(17)24/h3-6,9-10,33H,2,7-8,11H2,1H3,(H,29,32)
• InChIKey: PDEYZVGOCYDQJF-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.86
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chloro-5-fluorophenyl)cyclobutyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?

The IUPAC name of 2-[[1-(2-chloro-5-fluorophenyl)cyclobutyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide (CID 15984936) is 2-[[1-(2-chloro-5-fluorophenyl)cyclobutyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide.

What is the SMILES notation for 2-[[1-(2-chloro-5-fluorophenyl)cyclobutyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?

The canonical SMILES for 2-[[1-(2-chloro-5-fluorophenyl)cyclobutyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide is Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(c4cc(F)ccc4Cl)CCC3)C(F)(F)F)cc12.

What is the InChIKey of 2-[[1-(2-chloro-5-fluorophenyl)cyclobutyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?

The InChIKey is PDEYZVGOCYDQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4N2O4/c1-12-16-10-14(4-5-15(16)19(31)34-30-12)29-20(32)22(33,23(26,27)28)11-21(7-2-8-21)17-9-13(25)3-6-18(17)24/h3-6,9-10,33H,2,7-8,11H2,1H3,(H,29,32).

What are the key properties of 2-[[1-(2-chloro-5-fluorophenyl)cyclobutyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide?

2-[[1-(2-chloro-5-fluorophenyl)cyclobutyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide has a molecular weight of 498.86 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-chloro-5-fluorophenyl)cyclobutyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide is sourced from PubChem (CID 15984936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).