4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide

C25H34F3N5O6S — CID 44502166

About 4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide

4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide (PubChem CID 44502166) has the molecular formula C25H34F3N5O6S and a molecular weight of 589.64 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide.

Molecular Properties

• Compound Name: 4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide
• PubChem CID: 44502166
• Molecular Formula: C25H34F3N5O6S
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.22
• IUPAC Name: 4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide
• SMILES: C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1
• InChI: InChI=1S/C25H34F3N5O6S/c1-16-11-33(17(2)14-34)24(36)10-18-9-19(30-22(35)7-8-25(26,27)28)5-6-20(18)39-21(16)12-32(4)40(37,38)23-13-31(3)15-29-23/h5-6,9,13,15-17,21,34H,7-8,10-12,14H2,1-4H3,(H,30,35)/t16-,17-,21-/m0/s1
• InChIKey: RDTJTMGEDOVSEE-FIKGOQFSSA-N
• XLogP: 2.17
• TPSA: 134.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide?

The IUPAC name of 4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide (CID 44502166) is 4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide.

What is the SMILES notation for 4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide?

The canonical SMILES for 4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide is C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1.

What is the InChIKey of 4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide?

The InChIKey is RDTJTMGEDOVSEE-FIKGOQFSSA-N. The full InChI is InChI=1S/C25H34F3N5O6S/c1-16-11-33(17(2)14-34)24(36)10-18-9-19(30-22(35)7-8-25(26,27)28)5-6-20(18)39-21(16)12-32(4)40(37,38)23-13-31(3)15-29-23/h5-6,9,13,15-17,21,34H,7-8,10-12,14H2,1-4H3,(H,30,35)/t16-,17-,21-/m0/s1.

What are the key properties of 4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide?

4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide has a molecular weight of 589.64 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide is sourced from PubChem (CID 44502166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).