7-[4-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]heptanamide

C45H42F4N8O5 — CID 162049288

About 7-[4-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]heptanamide

7-[4-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]heptanamide (PubChem CID 162049288) has the molecular formula C45H42F4N8O5 and a molecular weight of 850.87 g/mol. Its IUPAC name is 7-[4-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]heptanamide.

Molecular Properties

• Compound Name: 7-[4-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]heptanamide
• PubChem CID: 162049288
• Molecular Formula: C45H42F4N8O5
• Molecular Weight: 850.87 g/mol
• Exact Mass: 850.32
• IUPAC Name: 7-[4-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]heptanamide
• SMILES: Cn1ncnc1C1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(NC(=O)CCCCCCc2ccc(OC[C@](C)(O)C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)cc2)cc1
• InChI: InChI=1S/C45H42F4N8O5/c1-44(61,43(60)55-31-16-13-28(22-50)34(21-31)45(47,48)49)24-62-32-17-9-26(10-18-32)7-5-3-4-6-8-37(59)54-30-14-11-27(12-15-30)40-39(42-52-25-53-57(42)2)41-38-33(36(58)23-51-41)19-29(46)20-35(38)56-40/h9-21,25,39-40,56,61H,3-8,23-24H2,1-2H3,(H,54,59)(H,55,60)/t39?,40-,44+/m1/s1
• InChIKey: JNSNWAUDSYJCPF-IQBKNCFSSA-N
• XLogP: 7.68
• TPSA: 183.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.87
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]heptanamide?

The IUPAC name of 7-[4-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]heptanamide (CID 162049288) is 7-[4-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]heptanamide.

What is the SMILES notation for 7-[4-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]heptanamide?

The canonical SMILES for 7-[4-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]heptanamide is Cn1ncnc1C1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(NC(=O)CCCCCCc2ccc(OC[C@](C)(O)C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)cc2)cc1.

What is the InChIKey of 7-[4-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]heptanamide?

The InChIKey is JNSNWAUDSYJCPF-IQBKNCFSSA-N. The full InChI is InChI=1S/C45H42F4N8O5/c1-44(61,43(60)55-31-16-13-28(22-50)34(21-31)45(47,48)49)24-62-32-17-9-26(10-18-32)7-5-3-4-6-8-37(59)54-30-14-11-27(12-15-30)40-39(42-52-25-53-57(42)2)41-38-33(36(58)23-51-41)19-29(46)20-35(38)56-40/h9-21,25,39-40,56,61H,3-8,23-24H2,1-2H3,(H,54,59)(H,55,60)/t39?,40-,44+/m1/s1.

What are the key properties of 7-[4-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]heptanamide?

7-[4-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]heptanamide has a molecular weight of 850.87 g/mol, XLogP of 7.68, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]heptanamide is sourced from PubChem (CID 162049288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).