2,2,2-trifluoroethyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(1-hydroxyethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C19H22F5N5O6S — CID 144872937

About 2,2,2-trifluoroethyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(1-hydroxyethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

2,2,2-trifluoroethyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(1-hydroxyethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 144872937) has the molecular formula C19H22F5N5O6S and a molecular weight of 543.47 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(1-hydroxyethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(1-hydroxyethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 144872937
• Molecular Formula: C19H22F5N5O6S
• Molecular Weight: 543.47 g/mol
• Exact Mass: 543.12
• IUPAC Name: 2,2,2-trifluoroethyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(1-hydroxyethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: Cc1nn(C(F)F)cc1S(=O)(=O)N1C[C@H](CNC(C)O)Oc2ccc(NC(=O)OCC(F)(F)F)cc21
• InChI: InChI=1S/C19H22F5N5O6S/c1-10-16(8-28(27-10)17(20)21)36(32,33)29-7-13(6-25-11(2)30)35-15-4-3-12(5-14(15)29)26-18(31)34-9-19(22,23)24/h3-5,8,11,13,17,25,30H,6-7,9H2,1-2H3,(H,26,31)/t11?,13-/m0/s1
• InChIKey: DFHVHJLEGKWCFW-YUZLPWPTSA-N
• XLogP: 2.58
• TPSA: 135.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.47
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(1-hydroxyethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of 2,2,2-trifluoroethyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(1-hydroxyethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 144872937) is 2,2,2-trifluoroethyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(1-hydroxyethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for 2,2,2-trifluoroethyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(1-hydroxyethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for 2,2,2-trifluoroethyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(1-hydroxyethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is Cc1nn(C(F)F)cc1S(=O)(=O)N1C[C@H](CNC(C)O)Oc2ccc(NC(=O)OCC(F)(F)F)cc21.

What is the InChIKey of 2,2,2-trifluoroethyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(1-hydroxyethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is DFHVHJLEGKWCFW-YUZLPWPTSA-N. The full InChI is InChI=1S/C19H22F5N5O6S/c1-10-16(8-28(27-10)17(20)21)36(32,33)29-7-13(6-25-11(2)30)35-15-4-3-12(5-14(15)29)26-18(31)34-9-19(22,23)24/h3-5,8,11,13,17,25,30H,6-7,9H2,1-2H3,(H,26,31)/t11?,13-/m0/s1.

What are the key properties of 2,2,2-trifluoroethyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(1-hydroxyethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

2,2,2-trifluoroethyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(1-hydroxyethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 543.47 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl N-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-[(1-hydroxyethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 144872937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).