propan-2-yl 2-[(5Z,8R,11R)-8,11-dimethyl-9-oxo-8-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-5,12(19),13,15(18),16-pentaen-17-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate

C32H36F3N5O4 — CID 166525136

About propan-2-yl 2-[(5Z,8R,11R)-8,11-dimethyl-9-oxo-8-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-5,12(19),13,15(18),16-pentaen-17-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate

propan-2-yl 2-[(5Z,8R,11R)-8,11-dimethyl-9-oxo-8-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-5,12(19),13,15(18),16-pentaen-17-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate (PubChem CID 166525136) has the molecular formula C32H36F3N5O4 and a molecular weight of 611.67 g/mol. Its IUPAC name is propan-2-yl 2-[(5Z,8R,11R)-8,11-dimethyl-9-oxo-8-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-5,12(19),13,15(18),16-pentaen-17-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(5Z,8R,11R)-8,11-dimethyl-9-oxo-8-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-5,12(19),13,15(18),16-pentaen-17-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
• PubChem CID: 166525136
• Molecular Formula: C32H36F3N5O4
• Molecular Weight: 611.67 g/mol
• Exact Mass: 611.27
• IUPAC Name: propan-2-yl 2-[(5Z,8R,11R)-8,11-dimethyl-9-oxo-8-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-5,12(19),13,15(18),16-pentaen-17-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
• SMILES: COc1cc(C(=O)OC(C)C)cc2nc(-c3cc4ccc5nc4n3CCC/C=C\C[C@@](C)(C(F)(F)F)C(=O)N[C@@H]5C)n(C)c12
• InChI: InChI=1S/C32H36F3N5O4/c1-18(2)44-29(41)21-15-23-26(25(17-21)43-6)39(5)28(38-23)24-16-20-11-12-22-19(3)36-30(42)31(4,32(33,34)35)13-9-7-8-10-14-40(24)27(20)37-22/h7,9,11-12,15-19H,8,10,13-14H2,1-6H3,(H,36,42)/b9-7-/t19-,31-/m1/s1
• InChIKey: QLDLSLXWLMJRLI-APEILCKVSA-N
• XLogP: 6.65
• TPSA: 100.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.67
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5Z,8R,11R)-8,11-dimethyl-9-oxo-8-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-5,12(19),13,15(18),16-pentaen-17-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

The IUPAC name of propan-2-yl 2-[(5Z,8R,11R)-8,11-dimethyl-9-oxo-8-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-5,12(19),13,15(18),16-pentaen-17-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate (CID 166525136) is propan-2-yl 2-[(5Z,8R,11R)-8,11-dimethyl-9-oxo-8-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-5,12(19),13,15(18),16-pentaen-17-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate.

What is the SMILES notation for propan-2-yl 2-[(5Z,8R,11R)-8,11-dimethyl-9-oxo-8-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-5,12(19),13,15(18),16-pentaen-17-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[(5Z,8R,11R)-8,11-dimethyl-9-oxo-8-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-5,12(19),13,15(18),16-pentaen-17-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate is COc1cc(C(=O)OC(C)C)cc2nc(-c3cc4ccc5nc4n3CCC/C=C\C[C@@](C)(C(F)(F)F)C(=O)N[C@@H]5C)n(C)c12.

What is the InChIKey of propan-2-yl 2-[(5Z,8R,11R)-8,11-dimethyl-9-oxo-8-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-5,12(19),13,15(18),16-pentaen-17-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

The InChIKey is QLDLSLXWLMJRLI-APEILCKVSA-N. The full InChI is InChI=1S/C32H36F3N5O4/c1-18(2)44-29(41)21-15-23-26(25(17-21)43-6)39(5)28(38-23)24-16-20-11-12-22-19(3)36-30(42)31(4,32(33,34)35)13-9-7-8-10-14-40(24)27(20)37-22/h7,9,11-12,15-19H,8,10,13-14H2,1-6H3,(H,36,42)/b9-7-/t19-,31-/m1/s1.

What are the key properties of propan-2-yl 2-[(5Z,8R,11R)-8,11-dimethyl-9-oxo-8-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-5,12(19),13,15(18),16-pentaen-17-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

propan-2-yl 2-[(5Z,8R,11R)-8,11-dimethyl-9-oxo-8-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-5,12(19),13,15(18),16-pentaen-17-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate has a molecular weight of 611.67 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(5Z,8R,11R)-8,11-dimethyl-9-oxo-8-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-5,12(19),13,15(18),16-pentaen-17-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 166525136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).