5-ethyl-N-(3-fluoro-4-methylphenyl)-9-(3-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

C31H27F2N5O — CID 46348473

About 5-ethyl-N-(3-fluoro-4-methylphenyl)-9-(3-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

5-ethyl-N-(3-fluoro-4-methylphenyl)-9-(3-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 46348473) has the molecular formula C31H27F2N5O and a molecular weight of 523.59 g/mol. Its IUPAC name is 5-ethyl-N-(3-fluoro-4-methylphenyl)-9-(3-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: 5-ethyl-N-(3-fluoro-4-methylphenyl)-9-(3-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 46348473
• Molecular Formula: C31H27F2N5O
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.22
• IUPAC Name: 5-ethyl-N-(3-fluoro-4-methylphenyl)-9-(3-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: CCc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1ccc(C)c(F)c1)C(c1cccc(F)c1)c1cccn1-2
• InChI: InChI=1S/C31H27F2N5O/c1-3-27-25-19-37(31(39)34-23-15-14-20(2)26(33)18-23)29(21-9-7-10-22(32)17-21)28-13-8-16-36(28)30(25)38(35-27)24-11-5-4-6-12-24/h4-18,29H,3,19H2,1-2H3,(H,34,39)
• InChIKey: QCPCPADZUTWZLA-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-(3-fluoro-4-methylphenyl)-9-(3-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The IUPAC name of 5-ethyl-N-(3-fluoro-4-methylphenyl)-9-(3-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 46348473) is 5-ethyl-N-(3-fluoro-4-methylphenyl)-9-(3-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

What is the SMILES notation for 5-ethyl-N-(3-fluoro-4-methylphenyl)-9-(3-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The canonical SMILES for 5-ethyl-N-(3-fluoro-4-methylphenyl)-9-(3-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is CCc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1ccc(C)c(F)c1)C(c1cccc(F)c1)c1cccn1-2.

What is the InChIKey of 5-ethyl-N-(3-fluoro-4-methylphenyl)-9-(3-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The InChIKey is QCPCPADZUTWZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N5O/c1-3-27-25-19-37(31(39)34-23-15-14-20(2)26(33)18-23)29(21-9-7-10-22(32)17-21)28-13-8-16-36(28)30(25)38(35-27)24-11-5-4-6-12-24/h4-18,29H,3,19H2,1-2H3,(H,34,39).

What are the key properties of 5-ethyl-N-(3-fluoro-4-methylphenyl)-9-(3-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

5-ethyl-N-(3-fluoro-4-methylphenyl)-9-(3-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 6.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-N-(3-fluoro-4-methylphenyl)-9-(3-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 46348473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).