9-methyl-10-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

C25H22F3N3O2 — CID 170703095

About 9-methyl-10-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

9-methyl-10-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 170703095) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 9-methyl-10-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

• Compound Name: 9-methyl-10-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
• PubChem CID: 170703095
• Molecular Formula: C25H22F3N3O2
• Molecular Weight: 453.46 g/mol
• Exact Mass: 453.17
• IUPAC Name: 9-methyl-10-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
• SMILES: CC12CC(NC(=O)N1c1cccc(CNc3cccc(C(F)(F)F)c3)c1)c1ccccc1O2
• InChI: InChI=1S/C25H22F3N3O2/c1-24-14-21(20-10-2-3-11-22(20)33-24)30-23(32)31(24)19-9-4-6-16(12-19)15-29-18-8-5-7-17(13-18)25(26,27)28/h2-13,21,29H,14-15H2,1H3,(H,30,32)
• InChIKey: HNTWEXJPUACUDD-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.46
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-methyl-10-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?

The IUPAC name of 9-methyl-10-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 170703095) is 9-methyl-10-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

What is the SMILES notation for 9-methyl-10-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?

The canonical SMILES for 9-methyl-10-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is CC12CC(NC(=O)N1c1cccc(CNc3cccc(C(F)(F)F)c3)c1)c1ccccc1O2.

What is the InChIKey of 9-methyl-10-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?

The InChIKey is HNTWEXJPUACUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-24-14-21(20-10-2-3-11-22(20)33-24)30-23(32)31(24)19-9-4-6-16(12-19)15-29-18-8-5-7-17(13-18)25(26,27)28/h2-13,21,29H,14-15H2,1H3,(H,30,32).

What are the key properties of 9-methyl-10-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?

9-methyl-10-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 453.46 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-methyl-10-[3-[[3-(trifluoromethyl)anilino]methyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 170703095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).