(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2R,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C25H30ClF3N4O5S — CID 160959540

About (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2R,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2R,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 160959540) has the molecular formula C25H30ClF3N4O5S and a molecular weight of 591.05 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2R,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2R,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 160959540
• Molecular Formula: C25H30ClF3N4O5S
• Molecular Weight: 591.05 g/mol
• Exact Mass: 590.16
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2R,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• SMILES: CCn1cc(S(=O)(=O)N2c3cc(CC(=O)OC(C)(C)C(F)(F)F)ccc3O[C@H](CC(C)(C)C#N)[C@H]2C)c(Cl)n1
• InChI: InChI=1S/C25H30ClF3N4O5S/c1-7-32-13-20(22(26)31-32)39(35,36)33-15(2)19(12-23(3,4)14-30)37-18-9-8-16(10-17(18)33)11-21(34)38-24(5,6)25(27,28)29/h8-10,13,15,19H,7,11-12H2,1-6H3/t15-,19-/m1/s1
• InChIKey: UFVWUYNYMUBUFU-DNVCBOLYSA-N
• XLogP: 5.27
• TPSA: 114.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.05
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2R,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2R,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 160959540) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2R,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2R,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2R,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CCn1cc(S(=O)(=O)N2c3cc(CC(=O)OC(C)(C)C(F)(F)F)ccc3O[C@H](CC(C)(C)C#N)[C@H]2C)c(Cl)n1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2R,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The InChIKey is UFVWUYNYMUBUFU-DNVCBOLYSA-N. The full InChI is InChI=1S/C25H30ClF3N4O5S/c1-7-32-13-20(22(26)31-32)39(35,36)33-15(2)19(12-23(3,4)14-30)37-18-9-8-16(10-17(18)33)11-21(34)38-24(5,6)25(27,28)29/h8-10,13,15,19H,7,11-12H2,1-6H3/t15-,19-/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2R,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2R,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 591.05 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2R,3R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2-cyano-2-methylpropyl)-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 160959540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).