4-(3-aminophenyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

C29H23F6N3O2 — CID 139821897

About 4-(3-aminophenyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

4-(3-aminophenyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (PubChem CID 139821897) has the molecular formula C29H23F6N3O2 and a molecular weight of 559.51 g/mol. Its IUPAC name is 4-(3-aminophenyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 4-(3-aminophenyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
• PubChem CID: 139821897
• Molecular Formula: C29H23F6N3O2
• Molecular Weight: 559.51 g/mol
• Exact Mass: 559.17
• IUPAC Name: 4-(3-aminophenyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
• SMILES: CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2cccc(N)c2)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C29H23F6N3O2/c1-37(15-16-11-19(28(30,31)32)14-20(12-16)29(33,34)35)26(39)24-23(18-6-2-8-21(36)13-18)22-9-3-5-17-7-4-10-38(25(17)22)27(24)40/h2-3,5-6,8-9,11-14H,4,7,10,15,36H2,1H3
• InChIKey: KYHNFZKTFYDDPZ-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 68.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.51
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?

The IUPAC name of 4-(3-aminophenyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (CID 139821897) is 4-(3-aminophenyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.

What is the SMILES notation for 4-(3-aminophenyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?

The canonical SMILES for 4-(3-aminophenyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2cccc(N)c2)c2cccc3c2n(c1=O)CCC3.

What is the InChIKey of 4-(3-aminophenyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?

The InChIKey is KYHNFZKTFYDDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F6N3O2/c1-37(15-16-11-19(28(30,31)32)14-20(12-16)29(33,34)35)26(39)24-23(18-6-2-8-21(36)13-18)22-9-3-5-17-7-4-10-38(25(17)22)27(24)40/h2-3,5-6,8-9,11-14H,4,7,10,15,36H2,1H3.

What are the key properties of 4-(3-aminophenyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?

4-(3-aminophenyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide has a molecular weight of 559.51 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-aminophenyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is sourced from PubChem (CID 139821897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).