11-amino-12-(3-hydroxy-2,6-dimethylphenyl)-5,5-dimethyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraene-10-carboxamide

C21H21F3N4O3 — CID 178110810

About 11-amino-12-(3-hydroxy-2,6-dimethylphenyl)-5,5-dimethyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraene-10-carboxamide

11-amino-12-(3-hydroxy-2,6-dimethylphenyl)-5,5-dimethyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraene-10-carboxamide (PubChem CID 178110810) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is 11-amino-12-(3-hydroxy-2,6-dimethylphenyl)-5,5-dimethyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraene-10-carboxamide.

Molecular Properties

• Compound Name: 11-amino-12-(3-hydroxy-2,6-dimethylphenyl)-5,5-dimethyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraene-10-carboxamide
• PubChem CID: 178110810
• Molecular Formula: C21H21F3N4O3
• Molecular Weight: 434.42 g/mol
• Exact Mass: 434.16
• IUPAC Name: 11-amino-12-(3-hydroxy-2,6-dimethylphenyl)-5,5-dimethyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraene-10-carboxamide
• SMILES: Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(C(F)(F)F)nc3c(c21)OCC3(C)C
• InChI: InChI=1S/C21H21F3N4O3/c1-8-5-6-10(29)9(2)13(8)28-14-11(12(18(28)25)19(26)30)16(21(22,23)24)27-17-15(14)31-7-20(17,3)4/h5-6,29H,7,25H2,1-4H3,(H2,26,30)
• InChIKey: QGGCJEZEPMZCQW-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 116.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.42
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 11-amino-12-(3-hydroxy-2,6-dimethylphenyl)-5,5-dimethyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraene-10-carboxamide?

The IUPAC name of 11-amino-12-(3-hydroxy-2,6-dimethylphenyl)-5,5-dimethyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraene-10-carboxamide (CID 178110810) is 11-amino-12-(3-hydroxy-2,6-dimethylphenyl)-5,5-dimethyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraene-10-carboxamide.

What is the SMILES notation for 11-amino-12-(3-hydroxy-2,6-dimethylphenyl)-5,5-dimethyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraene-10-carboxamide?

The canonical SMILES for 11-amino-12-(3-hydroxy-2,6-dimethylphenyl)-5,5-dimethyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraene-10-carboxamide is Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(C(F)(F)F)nc3c(c21)OCC3(C)C.

What is the InChIKey of 11-amino-12-(3-hydroxy-2,6-dimethylphenyl)-5,5-dimethyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraene-10-carboxamide?

The InChIKey is QGGCJEZEPMZCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-8-5-6-10(29)9(2)13(8)28-14-11(12(18(28)25)19(26)30)16(21(22,23)24)27-17-15(14)31-7-20(17,3)4/h5-6,29H,7,25H2,1-4H3,(H2,26,30).

What are the key properties of 11-amino-12-(3-hydroxy-2,6-dimethylphenyl)-5,5-dimethyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraene-10-carboxamide?

11-amino-12-(3-hydroxy-2,6-dimethylphenyl)-5,5-dimethyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraene-10-carboxamide has a molecular weight of 434.42 g/mol, XLogP of 3.72, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-amino-12-(3-hydroxy-2,6-dimethylphenyl)-5,5-dimethyl-8-(trifluoromethyl)-3-oxa-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraene-10-carboxamide is sourced from PubChem (CID 178110810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).