(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3,4-difluorophenyl)sulfonyl-2-[[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C24H23F6N3O6S — CID 118181123

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3,4-difluorophenyl)sulfonyl-2-[[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3,4-difluorophenyl)sulfonyl-2-[[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118181123) has the molecular formula C24H23F6N3O6S and a molecular weight of 595.52 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3,4-difluorophenyl)sulfonyl-2-[[[(1R,2S)-2-fluorocyclopropanecarbonyl]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-(3,4-difluorophenyl)sulfonyl-2-[[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118181123
• Molecular Formula: C24H23F6N3O6S
• Molecular Weight: 595.52 g/mol
• Exact Mass: 595.12
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3,4-difluorophenyl)sulfonyl-2-[[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(F)c1)C[C@H](CNC(=O)[C@H]1C[C@@H]1F)O2)C(F)(F)F
• InChI: InChI=1S/C24H23F6N3O6S/c1-23(2,24(28,29)30)39-22(35)32-12-3-6-20-19(7-12)33(40(36,37)14-4-5-16(25)18(27)8-14)11-13(38-20)10-31-21(34)15-9-17(15)26/h3-8,13,15,17H,9-11H2,1-2H3,(H,31,34)(H,32,35)/t13-,15-,17-/m0/s1
• InChIKey: WPBOILOKPLJTSP-QRTARXTBSA-N
• XLogP: 4.28
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.52
LogP ≤ 5	4.28
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-[(2S)-4-(3,4-difluorophenyl)sulfonyl-2-[[[(1R,2S)-2-fluorocyclopropanecarbonyl]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-(3,4-difluorophenyl)sulfonyl-2-[[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118181123) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3,4-difluorophenyl)sulfonyl-2-[[[(1R,2S)-2-fluorocyclopropanecarbonyl]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-(3,4-difluorophenyl)sulfonyl-2-[[[(1R,2S)-2-fluorocyclopropanecarbonyl]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-(3,4-difluorophenyl)sulfonyl-2-[[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(F)c1)C[C@H](CNC(=O)[C@H]1C[C@@H]1F)O2)C(F)(F)F.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3,4-difluorophenyl)sulfonyl-2-[[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is WPBOILOKPLJTSP-QRTARXTBSA-N. The full InChI is InChI=1S/C24H23F6N3O6S/c1-23(2,24(28,29)30)39-22(35)32-12-3-6-20-19(7-12)33(40(36,37)14-4-5-16(25)18(27)8-14)11-13(38-20)10-31-21(34)15-9-17(15)26/h3-8,13,15,17H,9-11H2,1-2H3,(H,31,34)(H,32,35)/t13-,15-,17-/m0/s1.

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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3,4-difluorophenyl)sulfonyl-2-[[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 595.52 g/mol, XLogP of 4.28, 7 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-[(2S)-4-(3,4-difluorophenyl)sulfonyl-2-[[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118181123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).