(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1S)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C22H26F5N5O6S — CID 118180879

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1S)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1S)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180879) has the molecular formula C22H26F5N5O6S and a molecular weight of 583.54 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1S)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1S)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118180879
• Molecular Formula: C22H26F5N5O6S
• Molecular Weight: 583.54 g/mol
• Exact Mass: 583.15
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1S)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(=O)N[C@@H](C)[C@H]1CN(S(=O)(=O)c2cn(C(F)F)nc2C)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
• InChI: InChI=1S/C22H26F5N5O6S/c1-11(28-13(3)33)17-9-32(39(35,36)18-10-31(19(23)24)30-12(18)2)15-8-14(6-7-16(15)37-17)29-20(34)38-21(4,5)22(25,26)27/h6-8,10-11,17,19H,9H2,1-5H3,(H,28,33)(H,29,34)/t11-,17+/m0/s1
• InChIKey: WTQRQVLKIGCWQE-APPDUMDISA-N
• XLogP: 3.96
• TPSA: 131.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.54
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1S)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180879) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1S)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

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

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1S)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)N[C@@H](C)[C@H]1CN(S(=O)(=O)c2cn(C(F)F)nc2C)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1S)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is WTQRQVLKIGCWQE-APPDUMDISA-N. The full InChI is InChI=1S/C22H26F5N5O6S/c1-11(28-13(3)33)17-9-32(39(35,36)18-10-31(19(23)24)30-12(18)2)15-8-14(6-7-16(15)37-17)29-20(34)38-21(4,5)22(25,26)27/h6-8,10-11,17,19H,9H2,1-5H3,(H,28,33)(H,29,34)/t11-,17+/m0/s1.

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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1S)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 583.54 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 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) N-[(2R)-2-[(1S)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).