(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

C37H41F4N3O5 — CID 123871200

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]-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 123871200) has the molecular formula C37H41F4N3O5 and a molecular weight of 683.74 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.

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
• PubChem CID: 123871200
• Molecular Formula: C37H41F4N3O5
• Molecular Weight: 683.74 g/mol
• Exact Mass: 683.30
• 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
• 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
• InChI: InChI=1S/C37H41F4N3O5/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/h7-9,11-13,15-17,22,24-25,28,31H,3-6,10,14,18-21H2,1-2H3,(H,47,48)/b11-7-/t24-,25-,28-,31+,36-/m1/s1
• InChIKey: ZRCKXXJWUHZZQJ-XLHWHZMQSA-N
• XLogP: 7.55
• TPSA: 101.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.74
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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?

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 (CID 123871200) 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.

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?

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 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.

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?

The InChIKey is ZRCKXXJWUHZZQJ-XLHWHZMQSA-N. The full InChI is InChI=1S/C37H41F4N3O5/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/h7-9,11-13,15-17,22,24-25,28,31H,3-6,10,14,18-21H2,1-2H3,(H,47,48)/b11-7-/t24-,25-,28-,31+,36-/m1/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]-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 683.74 g/mol, XLogP of 7.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 123871200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).