N-(2,4-difluorophenyl)-9-(4-ethylphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

C31H27F2N5O — CID 46348433

About N-(2,4-difluorophenyl)-9-(4-ethylphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

N-(2,4-difluorophenyl)-9-(4-ethylphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 46348433) has the molecular formula C31H27F2N5O and a molecular weight of 523.59 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-9-(4-ethylphenyl)-5-methyl-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: N-(2,4-difluorophenyl)-9-(4-ethylphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 46348433
• Molecular Formula: C31H27F2N5O
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.22
• IUPAC Name: N-(2,4-difluorophenyl)-9-(4-ethylphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: CCc1ccc(C2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2ccc(F)cc2F)cc1
• InChI: InChI=1S/C31H27F2N5O/c1-3-21-11-13-22(14-12-21)29-28-10-7-17-36(28)30-25(20(2)35-38(30)24-8-5-4-6-9-24)19-37(29)31(39)34-27-16-15-23(32)18-26(27)33/h4-18,29H,3,19H2,1-2H3,(H,34,39)
• InChIKey: CICYCDQGYBEVOU-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 N-(2,4-difluorophenyl)-9-(4-ethylphenyl)-5-methyl-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 N-(2,4-difluorophenyl)-9-(4-ethylphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 46348433) is N-(2,4-difluorophenyl)-9-(4-ethylphenyl)-5-methyl-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 N-(2,4-difluorophenyl)-9-(4-ethylphenyl)-5-methyl-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 N-(2,4-difluorophenyl)-9-(4-ethylphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is CCc1ccc(C2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2ccc(F)cc2F)cc1.

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

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

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

N-(2,4-difluorophenyl)-9-(4-ethylphenyl)-5-methyl-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 N-(2,4-difluorophenyl)-9-(4-ethylphenyl)-5-methyl-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 46348433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).