(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C25H33F3N4O8S — CID 162127819

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 162127819) has the molecular formula C25H33F3N4O8S and a molecular weight of 606.62 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 162127819
• Molecular Formula: C25H33F3N4O8S
• Molecular Weight: 606.62 g/mol
• Exact Mass: 606.20
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CCn1cc(S(=O)(=O)N2C[C@H]([C@H](C)CC(C)=O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(OCCO)n1
• InChI: InChI=1S/C25H33F3N4O8S/c1-6-31-14-21(22(30-31)38-10-9-33)41(36,37)32-13-20(15(2)11-16(3)34)39-19-8-7-17(12-18(19)32)29-23(35)40-24(4,5)25(26,27)28/h7-8,12,14-15,20,33H,6,9-11,13H2,1-5H3,(H,29,35)/t15-,20-/m1/s1
• InChIKey: ZIGSZDODZQNNAC-FOIQADDNSA-N
• XLogP: 3.73
• TPSA: 149.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.62
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 162127819) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCn1cc(S(=O)(=O)N2C[C@H]([C@H](C)CC(C)=O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(OCCO)n1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is ZIGSZDODZQNNAC-FOIQADDNSA-N. The full InChI is InChI=1S/C25H33F3N4O8S/c1-6-31-14-21(22(30-31)38-10-9-33)41(36,37)32-13-20(15(2)11-16(3)34)39-19-8-7-17(12-18(19)32)29-23(35)40-24(4,5)25(26,27)28/h7-8,12,14-15,20,33H,6,9-11,13H2,1-5H3,(H,29,35)/t15-,20-/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 606.62 g/mol, XLogP of 3.73, 11 rotatable bonds, 2 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) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 162127819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).