(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(1-cyclopropyl-5-methylpyrazol-4-yl)sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C25H32F3N5O7S — CID 118180682

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(1-cyclopropyl-5-methylpyrazol-4-yl)sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(1-cyclopropyl-5-methylpyrazol-4-yl)sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180682) has the molecular formula C25H32F3N5O7S and a molecular weight of 603.62 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(1-cyclopropyl-5-methylpyrazol-4-yl)sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-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-cyclopropyl-5-methylpyrazol-4-yl)sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118180682
• Molecular Formula: C25H32F3N5O7S
• Molecular Weight: 603.62 g/mol
• Exact Mass: 603.20
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(1-cyclopropyl-5-methylpyrazol-4-yl)sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: Cc1c(S(=O)(=O)N2C[C@H](CNC(=O)C(C)(C)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)cnn1C1CC1
• InChI: InChI=1S/C25H32F3N5O7S/c1-14-20(12-30-33(14)16-7-8-16)41(37,38)32-13-17(11-29-21(34)23(2,3)36)39-19-9-6-15(10-18(19)32)31-22(35)40-24(4,5)25(26,27)28/h6,9-10,12,16-17,36H,7-8,11,13H2,1-5H3,(H,29,34)(H,31,35)/t17-/m0/s1
• InChIKey: CQMZKNMIHGQATD-KRWDZBQOSA-N
• XLogP: 3.26
• TPSA: 152.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.62
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(1-cyclopropyl-5-methylpyrazol-4-yl)sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-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-cyclopropyl-5-methylpyrazol-4-yl)sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180682) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(1-cyclopropyl-5-methylpyrazol-4-yl)sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-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-cyclopropyl-5-methylpyrazol-4-yl)sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-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-cyclopropyl-5-methylpyrazol-4-yl)sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is Cc1c(S(=O)(=O)N2C[C@H](CNC(=O)C(C)(C)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)cnn1C1CC1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(1-cyclopropyl-5-methylpyrazol-4-yl)sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is CQMZKNMIHGQATD-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H32F3N5O7S/c1-14-20(12-30-33(14)16-7-8-16)41(37,38)32-13-17(11-29-21(34)23(2,3)36)39-19-9-6-15(10-18(19)32)31-22(35)40-24(4,5)25(26,27)28/h6,9-10,12,16-17,36H,7-8,11,13H2,1-5H3,(H,29,34)(H,31,35)/t17-/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(1-cyclopropyl-5-methylpyrazol-4-yl)sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(1-cyclopropyl-5-methylpyrazol-4-yl)sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 603.62 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(1-cyclopropyl-5-methylpyrazol-4-yl)sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).