(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(3-methyl-2-pyridinyl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C37H50F3N3O8S — CID 147373638

About (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(3-methyl-2-pyridinyl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(3-methyl-2-pyridinyl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 147373638) has the molecular formula C37H50F3N3O8S and a molecular weight of 753.88 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(3-methyl-2-pyridinyl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(3-methyl-2-pyridinyl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 147373638
• Molecular Formula: C37H50F3N3O8S
• Molecular Weight: 753.88 g/mol
• Exact Mass: 753.33
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(3-methyl-2-pyridinyl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: Cc1cccnc1O[C@@H]1C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C(F)(F)F)C(=O)N2C1
• InChI: InChI=1S/C37H50F3N3O8S/c1-22-10-7-8-12-25-19-36(25,33(47)42-52(48,49)35(6)13-14-35)20-29(44)28-17-26(50-31-23(2)11-9-15-41-31)21-43(28)32(46)27(24(3)16-22)18-30(45)51-34(4,5)37(38,39)40/h8-9,11-12,15,22,24-28H,7,10,13-14,16-21H2,1-6H3,(H,42,47)/b12-8-/t22-,24-,25-,26-,27+,28+,36-/m1/s1
• InChIKey: DJOXWZYWQGNIAI-ULMNTFHOSA-N
• XLogP: 5.61
• TPSA: 149.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.88
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(3-methyl-2-pyridinyl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(3-methyl-2-pyridinyl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 147373638) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(3-methyl-2-pyridinyl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(3-methyl-2-pyridinyl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(3-methyl-2-pyridinyl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is Cc1cccnc1O[C@@H]1C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C(F)(F)F)C(=O)N2C1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(3-methyl-2-pyridinyl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is DJOXWZYWQGNIAI-ULMNTFHOSA-N. The full InChI is InChI=1S/C37H50F3N3O8S/c1-22-10-7-8-12-25-19-36(25,33(47)42-52(48,49)35(6)13-14-35)20-29(44)28-17-26(50-31-23(2)11-9-15-41-31)21-43(28)32(46)27(24(3)16-22)18-30(45)51-34(4,5)37(38,39)40/h8-9,11-12,15,22,24-28H,7,10,13-14,16-21H2,1-6H3,(H,42,47)/b12-8-/t22-,24-,25-,26-,27+,28+,36-/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(3-methyl-2-pyridinyl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(3-methyl-2-pyridinyl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 753.88 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 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) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(3-methyl-2-pyridinyl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 147373638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).