(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2-oxazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C26H30ClF3N4O7S — CID 162090679

About (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2-oxazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2-oxazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 162090679) has the molecular formula C26H30ClF3N4O7S and a molecular weight of 635.06 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2-oxazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2-oxazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 162090679
• Molecular Formula: C26H30ClF3N4O7S
• Molecular Weight: 635.06 g/mol
• Exact Mass: 634.15
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2-oxazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• SMILES: CCn1cc(S(=O)(=O)N2C[C@H](CC(C)(C)C3=NOC(=O)C3)Oc3ccc(CC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1
• InChI: InChI=1S/C26H30ClF3N4O7S/c1-6-33-14-19(23(27)31-33)42(37,38)34-13-16(12-24(2,3)20-11-22(36)41-32-20)39-18-8-7-15(9-17(18)34)10-21(35)40-25(4,5)26(28,29)30/h7-9,14,16H,6,10-13H2,1-5H3/t16-/m0/s1
• InChIKey: ZDOHLMDEAHJUGT-INIZCTEOSA-N
• XLogP: 4.66
• TPSA: 129.39 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.06
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2-oxazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2-oxazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 162090679) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2-oxazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2-oxazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2-oxazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CCn1cc(S(=O)(=O)N2C[C@H](CC(C)(C)C3=NOC(=O)C3)Oc3ccc(CC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2-oxazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The InChIKey is ZDOHLMDEAHJUGT-INIZCTEOSA-N. The full InChI is InChI=1S/C26H30ClF3N4O7S/c1-6-33-14-19(23(27)31-33)42(37,38)34-13-16(12-24(2,3)20-11-22(36)41-32-20)39-18-8-7-15(9-17(18)34)10-21(35)40-25(4,5)26(28,29)30/h7-9,14,16H,6,10-13H2,1-5H3/t16-/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2-oxazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2-oxazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 635.06 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2-oxazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 162090679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).