4-amino-3-(2,6-dimethyl-3-phenylmethoxyphenyl)-7-(trifluoromethyl)-11-oxa-3,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile

C26H21F3N4O2 — CID 178110850

About 4-amino-3-(2,6-dimethyl-3-phenylmethoxyphenyl)-7-(trifluoromethyl)-11-oxa-3,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile

4-amino-3-(2,6-dimethyl-3-phenylmethoxyphenyl)-7-(trifluoromethyl)-11-oxa-3,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile (PubChem CID 178110850) has the molecular formula C26H21F3N4O2 and a molecular weight of 478.47 g/mol. Its IUPAC name is 4-amino-3-(2,6-dimethyl-3-phenylmethoxyphenyl)-7-(trifluoromethyl)-11-oxa-3,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-3-(2,6-dimethyl-3-phenylmethoxyphenyl)-7-(trifluoromethyl)-11-oxa-3,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile
• PubChem CID: 178110850
• Molecular Formula: C26H21F3N4O2
• Molecular Weight: 478.47 g/mol
• Exact Mass: 478.16
• IUPAC Name: 4-amino-3-(2,6-dimethyl-3-phenylmethoxyphenyl)-7-(trifluoromethyl)-11-oxa-3,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile
• SMILES: Cc1ccc(OCc2ccccc2)c(C)c1-n1c(N)c(C#N)c2c(C(F)(F)F)nc3c(c21)COC3
• InChI: InChI=1S/C26H21F3N4O2/c1-14-8-9-20(35-11-16-6-4-3-5-7-16)15(2)22(14)33-23-18-12-34-13-19(18)32-24(26(27,28)29)21(23)17(10-30)25(33)31/h3-9H,11-13,31H2,1-2H3
• InChIKey: ACIVWAIGASPGCT-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 86.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.47
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2,6-dimethyl-3-phenylmethoxyphenyl)-7-(trifluoromethyl)-11-oxa-3,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile?

The IUPAC name of 4-amino-3-(2,6-dimethyl-3-phenylmethoxyphenyl)-7-(trifluoromethyl)-11-oxa-3,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile (CID 178110850) is 4-amino-3-(2,6-dimethyl-3-phenylmethoxyphenyl)-7-(trifluoromethyl)-11-oxa-3,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile.

What is the SMILES notation for 4-amino-3-(2,6-dimethyl-3-phenylmethoxyphenyl)-7-(trifluoromethyl)-11-oxa-3,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile?

The canonical SMILES for 4-amino-3-(2,6-dimethyl-3-phenylmethoxyphenyl)-7-(trifluoromethyl)-11-oxa-3,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile is Cc1ccc(OCc2ccccc2)c(C)c1-n1c(N)c(C#N)c2c(C(F)(F)F)nc3c(c21)COC3.

What is the InChIKey of 4-amino-3-(2,6-dimethyl-3-phenylmethoxyphenyl)-7-(trifluoromethyl)-11-oxa-3,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile?

The InChIKey is ACIVWAIGASPGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O2/c1-14-8-9-20(35-11-16-6-4-3-5-7-16)15(2)22(14)33-23-18-12-34-13-19(18)32-24(26(27,28)29)21(23)17(10-30)25(33)31/h3-9H,11-13,31H2,1-2H3.

What are the key properties of 4-amino-3-(2,6-dimethyl-3-phenylmethoxyphenyl)-7-(trifluoromethyl)-11-oxa-3,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile?

4-amino-3-(2,6-dimethyl-3-phenylmethoxyphenyl)-7-(trifluoromethyl)-11-oxa-3,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile has a molecular weight of 478.47 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-(2,6-dimethyl-3-phenylmethoxyphenyl)-7-(trifluoromethyl)-11-oxa-3,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile is sourced from PubChem (CID 178110850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).