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

C32H29F2N5O — CID 46348392

About N-(2,4-difluorophenyl)-5-ethyl-9-(4-ethylphenyl)-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)-5-ethyl-9-(4-ethylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 46348392) has the molecular formula C32H29F2N5O and a molecular weight of 537.61 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-5-ethyl-9-(4-ethylphenyl)-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)-5-ethyl-9-(4-ethylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 46348392
• Molecular Formula: C32H29F2N5O
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.23
• IUPAC Name: N-(2,4-difluorophenyl)-5-ethyl-9-(4-ethylphenyl)-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(CC)nn3-c3ccccc3)CN2C(=O)Nc2ccc(F)cc2F)cc1
• InChI: InChI=1S/C32H29F2N5O/c1-3-21-12-14-22(15-13-21)30-29-11-8-18-37(29)31-25(27(4-2)36-39(31)24-9-6-5-7-10-24)20-38(30)32(40)35-28-17-16-23(33)19-26(28)34/h5-19,30H,3-4,20H2,1-2H3,(H,35,40)
• InChIKey: RWBBBQRXFWANPL-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-5-ethyl-9-(4-ethylphenyl)-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)-5-ethyl-9-(4-ethylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 46348392) is N-(2,4-difluorophenyl)-5-ethyl-9-(4-ethylphenyl)-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)-5-ethyl-9-(4-ethylphenyl)-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)-5-ethyl-9-(4-ethylphenyl)-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(CC)nn3-c3ccccc3)CN2C(=O)Nc2ccc(F)cc2F)cc1.

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

The InChIKey is RWBBBQRXFWANPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O/c1-3-21-12-14-22(15-13-21)30-29-11-8-18-37(29)31-25(27(4-2)36-39(31)24-9-6-5-7-10-24)20-38(30)32(40)35-28-17-16-23(33)19-26(28)34/h5-19,30H,3-4,20H2,1-2H3,(H,35,40).

What are the key properties of N-(2,4-difluorophenyl)-5-ethyl-9-(4-ethylphenyl)-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)-5-ethyl-9-(4-ethylphenyl)-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 537.61 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-difluorophenyl)-5-ethyl-9-(4-ethylphenyl)-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 46348392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).