(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-amino-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C21H20F7N3O5S — CID 123486029

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-amino-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-amino-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 123486029) has the molecular formula C21H20F7N3O5S and a molecular weight of 559.46 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-amino-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-amino-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 123486029
• Molecular Formula: C21H20F7N3O5S
• Molecular Weight: 559.46 g/mol
• Exact Mass: 559.10
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-amino-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC(C(N)C(F)(F)F)O2)C(F)(F)F
• InChI: InChI=1S/C21H20F7N3O5S/c1-19(2,21(26,27)28)36-18(32)30-12-5-8-15-14(9-12)31(10-16(35-15)17(29)20(23,24)25)37(33,34)13-6-3-11(22)4-7-13/h3-9,16-17H,10,29H2,1-2H3,(H,30,32)
• InChIKey: DYXCPJAJSCHBLW-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.46
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-amino-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-amino-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 123486029) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-amino-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)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-[2-(1-amino-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-amino-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC(C(N)C(F)(F)F)O2)C(F)(F)F.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-amino-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is DYXCPJAJSCHBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F7N3O5S/c1-19(2,21(26,27)28)36-18(32)30-12-5-8-15-14(9-12)31(10-16(35-15)17(29)20(23,24)25)37(33,34)13-6-3-11(22)4-7-13/h3-9,16-17H,10,29H2,1-2H3,(H,30,32).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-amino-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-amino-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 559.46 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-amino-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 123486029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).