(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-(4-hydroxy-4-methyl-3-oxopentyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C28H38F3N3O9S — CID 146822084

About (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-(4-hydroxy-4-methyl-3-oxopentyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-(4-hydroxy-4-methyl-3-oxopentyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 146822084) has the molecular formula C28H38F3N3O9S and a molecular weight of 649.69 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-(4-hydroxy-4-methyl-3-oxopentyl)-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-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-(4-hydroxy-4-methyl-3-oxopentyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 146822084
• Molecular Formula: C28H38F3N3O9S
• Molecular Weight: 649.69 g/mol
• Exact Mass: 649.23
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-(4-hydroxy-4-methyl-3-oxopentyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• SMILES: CC(C)n1cc(S(=O)(=O)N2C[C@H](CCC(=O)C(C)(C)O)Oc3ccc(CC(=O)OC(C)(C)C(F)(F)F)cc32)c(OCCO)n1
• InChI: InChI=1S/C28H38F3N3O9S/c1-17(2)33-16-22(25(32-33)41-12-11-35)44(39,40)34-15-19(8-10-23(36)26(3,4)38)42-21-9-7-18(13-20(21)34)14-24(37)43-27(5,6)28(29,30)31/h7,9,13,16-17,19,35,38H,8,10-12,14-15H2,1-6H3/t19-/m0/s1
• InChIKey: SCFURTHSTIYSRS-IBGZPJMESA-N
• XLogP: 3.34
• TPSA: 157.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.69
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-(4-hydroxy-4-methyl-3-oxopentyl)-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-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-(4-hydroxy-4-methyl-3-oxopentyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 146822084) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-(4-hydroxy-4-methyl-3-oxopentyl)-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-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-(4-hydroxy-4-methyl-3-oxopentyl)-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-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-(4-hydroxy-4-methyl-3-oxopentyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CC(C)n1cc(S(=O)(=O)N2C[C@H](CCC(=O)C(C)(C)O)Oc3ccc(CC(=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) 2-[(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-(4-hydroxy-4-methyl-3-oxopentyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The InChIKey is SCFURTHSTIYSRS-IBGZPJMESA-N. The full InChI is InChI=1S/C28H38F3N3O9S/c1-17(2)33-16-22(25(32-33)41-12-11-35)44(39,40)34-15-19(8-10-23(36)26(3,4)38)42-21-9-7-18(13-20(21)34)14-24(37)43-27(5,6)28(29,30)31/h7,9,13,16-17,19,35,38H,8,10-12,14-15H2,1-6H3/t19-/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-(4-hydroxy-4-methyl-3-oxopentyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-(4-hydroxy-4-methyl-3-oxopentyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 649.69 g/mol, XLogP of 3.34, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-(4-hydroxy-4-methyl-3-oxopentyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 146822084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).