(2R)-N-[4-cyano-3-[7-[4-[(3S,4R)-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]phenoxy]heptoxy]-5-(trifluoromethyl)phenyl]-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide

C46H42F4N8O6 — CID 161288208

About (2R)-N-[4-cyano-3-[7-[4-[(3S,4R)-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]phenoxy]heptoxy]-5-(trifluoromethyl)phenyl]-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide

(2R)-N-[4-cyano-3-[7-[4-[(3S,4R)-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]phenoxy]heptoxy]-5-(trifluoromethyl)phenyl]-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide (PubChem CID 161288208) has the molecular formula C46H42F4N8O6 and a molecular weight of 878.88 g/mol. Its IUPAC name is (2R)-N-[4-cyano-3-[7-[4-[(3S,4R)-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]phenoxy]heptoxy]-5-(trifluoromethyl)phenyl]-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[4-cyano-3-[7-[4-[(3S,4R)-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]phenoxy]heptoxy]-5-(trifluoromethyl)phenyl]-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide
• PubChem CID: 161288208
• Molecular Formula: C46H42F4N8O6
• Molecular Weight: 878.88 g/mol
• Exact Mass: 878.32
• IUPAC Name: (2R)-N-[4-cyano-3-[7-[4-[(3S,4R)-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]phenoxy]heptoxy]-5-(trifluoromethyl)phenyl]-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide
• SMILES: Cn1ncnc1[C@H]1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(OCCCCCCCOc2cc(NC(=O)[C@](C)(O)COc3ccc(C#N)cc3)cc(C(F)(F)F)c2C#N)cc1
• InChI: InChI=1S/C46H42F4N8O6/c1-45(61,25-64-32-12-8-27(22-51)9-13-32)44(60)56-30-20-35(46(48,49)50)34(23-52)38(21-30)63-17-7-5-3-4-6-16-62-31-14-10-28(11-15-31)41-40(43-54-26-55-58(43)2)42-39-33(37(59)24-53-42)18-29(47)19-36(39)57-41/h8-15,18-21,26,40-41,57,61H,3-7,16-17,24-25H2,1-2H3,(H,56,60)/t40-,41-,45-/m1/s1
• InChIKey: VFZQGRGGKVVBSX-VROOZEPFSA-N
• XLogP: 7.83
• TPSA: 196.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.88
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-cyano-3-[7-[4-[(3S,4R)-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]phenoxy]heptoxy]-5-(trifluoromethyl)phenyl]-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide?

The IUPAC name of (2R)-N-[4-cyano-3-[7-[4-[(3S,4R)-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]phenoxy]heptoxy]-5-(trifluoromethyl)phenyl]-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide (CID 161288208) is (2R)-N-[4-cyano-3-[7-[4-[(3S,4R)-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]phenoxy]heptoxy]-5-(trifluoromethyl)phenyl]-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide.

What is the SMILES notation for (2R)-N-[4-cyano-3-[7-[4-[(3S,4R)-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]phenoxy]heptoxy]-5-(trifluoromethyl)phenyl]-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide?

The canonical SMILES for (2R)-N-[4-cyano-3-[7-[4-[(3S,4R)-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]phenoxy]heptoxy]-5-(trifluoromethyl)phenyl]-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide is Cn1ncnc1[C@H]1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(OCCCCCCCOc2cc(NC(=O)[C@](C)(O)COc3ccc(C#N)cc3)cc(C(F)(F)F)c2C#N)cc1.

What is the InChIKey of (2R)-N-[4-cyano-3-[7-[4-[(3S,4R)-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]phenoxy]heptoxy]-5-(trifluoromethyl)phenyl]-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide?

The InChIKey is VFZQGRGGKVVBSX-VROOZEPFSA-N. The full InChI is InChI=1S/C46H42F4N8O6/c1-45(61,25-64-32-12-8-27(22-51)9-13-32)44(60)56-30-20-35(46(48,49)50)34(23-52)38(21-30)63-17-7-5-3-4-6-16-62-31-14-10-28(11-15-31)41-40(43-54-26-55-58(43)2)42-39-33(37(59)24-53-42)18-29(47)19-36(39)57-41/h8-15,18-21,26,40-41,57,61H,3-7,16-17,24-25H2,1-2H3,(H,56,60)/t40-,41-,45-/m1/s1.

What are the key properties of (2R)-N-[4-cyano-3-[7-[4-[(3S,4R)-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]phenoxy]heptoxy]-5-(trifluoromethyl)phenyl]-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide?

(2R)-N-[4-cyano-3-[7-[4-[(3S,4R)-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]phenoxy]heptoxy]-5-(trifluoromethyl)phenyl]-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide has a molecular weight of 878.88 g/mol, XLogP of 7.83, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-cyano-3-[7-[4-[(3S,4R)-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]phenoxy]heptoxy]-5-(trifluoromethyl)phenyl]-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 161288208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).