(1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C64H72F8N4O10 — CID 162256865

About (1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 162256865) has the molecular formula C64H72F8N4O10 and a molecular weight of 1209.28 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 162256865
• Molecular Formula: C64H72F8N4O10
• Molecular Weight: 1209.28 g/mol
• Exact Mass: 1208.51
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CC(C)n1c(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)O)C[C@H]4/C=C\CCCCC[C@H](Cc4cc(F)cc(C(F)(F)F)c4)C(=O)N3C2)nc2ccccc21.O=C1C[C@]2(C(=O)O)C[C@H]2/C=C\CCCCC[C@H](Cc2cc(F)cc(C(F)(F)F)c2)C(=O)N2C[C@H](O)C[C@@H]12
• InChI: InChI=1S/C37H41F4N3O5.C27H31F4NO5/c1-22(2)44-30-13-9-8-12-29(30)42-35(44)49-28-18-31-32(45)20-36(34(47)48)19-25(36)11-7-5-3-4-6-10-24(33(46)43(31)21-28)14-23-15-26(37(39,40)41)17-27(38)16-23;28-20-10-16(9-19(11-20)27(29,30)31)8-17-6-4-2-1-3-5-7-18-13-26(18,25(36)37)14-23(34)22-12-21(33)15-32(22)24(17)35/h7-9,11-13,15-17,22,24-25,28,31H,3-6,10,14,18-21H2,1-2H3,(H,47,48);5,7,9-11,17-18,21-22,33H,1-4,6,8,12-15H2,(H,36,37)/b11-7-;7-5-/t24-,25-,28-,31+,36-;17-,18-,21-,22+,26-/m11/s1
• InChIKey: ZYSBMOVMGKUOCD-KDQRZTMSSA-N
• XLogP: 12.09
• TPSA: 196.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1209.28
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 162256865) is (1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)n1c(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)O)C[C@H]4/C=C\CCCCC[C@H](Cc4cc(F)cc(C(F)(F)F)c4)C(=O)N3C2)nc2ccccc21.O=C1C[C@]2(C(=O)O)C[C@H]2/C=C\CCCCC[C@H](Cc2cc(F)cc(C(F)(F)F)c2)C(=O)N2C[C@H](O)C[C@@H]12.

What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is ZYSBMOVMGKUOCD-KDQRZTMSSA-N. The full InChI is InChI=1S/C37H41F4N3O5.C27H31F4NO5/c1-22(2)44-30-13-9-8-12-29(30)42-35(44)49-28-18-31-32(45)20-36(34(47)48)19-25(36)11-7-5-3-4-6-10-24(33(46)43(31)21-28)14-23-15-26(37(39,40)41)17-27(38)16-23;28-20-10-16(9-19(11-20)27(29,30)31)8-17-6-4-2-1-3-5-7-18-13-26(18,25(36)37)14-23(34)22-12-21(33)15-32(22)24(17)35/h7-9,11-13,15-17,22,24-25,28,31H,3-6,10,14,18-21H2,1-2H3,(H,47,48);5,7,9-11,17-18,21-22,33H,1-4,6,8,12-15H2,(H,36,37)/b11-7-;7-5-/t24-,25-,28-,31+,36-;17-,18-,21-,22+,26-/m11/s1.

What are the key properties of (1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 1209.28 g/mol, XLogP of 12.09, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 162256865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).