4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

C77H79F12N17 — CID 160843213

About 4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (PubChem CID 160843213) has the molecular formula C77H79F12N17 and a molecular weight of 1470.57 g/mol. Its IUPAC name is 4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.

Molecular Properties

• Compound Name: 4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
• PubChem CID: 160843213
• Molecular Formula: C77H79F12N17
• Molecular Weight: 1470.57 g/mol
• Exact Mass: 1469.65
• IUPAC Name: 4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
• SMILES: CN1CCc2c(c3cnccc3n2CCc2ccc(C(F)(F)F)nc2)C1.CN1CCc2c(c3cncnc3n2CCc2ccc(C(F)(F)F)nc2)C1.Cc1ccc2c(n1)c1c(n2CCc2ccc(C(F)(F)F)nc2)CCN(C)C1.Cc1cnc2c(c1)c1c(n2CCc2ccc(C(F)(F)F)nc2)CCN(C)C1
• InChI: InChI=1S/2C20H21F3N4.C19H19F3N4.C18H18F3N5/c1-13-3-5-17-19(25-13)15-12-26(2)9-8-16(15)27(17)10-7-14-4-6-18(24-11-14)20(21,22)23;1-13-9-15-16-12-26(2)7-6-17(16)27(19(15)25-10-13)8-5-14-3-4-18(24-11-14)20(21,22)23;1-25-8-6-17-15(12-25)14-11-23-7-4-16(14)26(17)9-5-13-2-3-18(24-10-13)19(20,21)22;1-25-6-5-15-14(10-25)13-9-22-11-24-17(13)26(15)7-4-12-2-3-16(23-8-12)18(19,20)21/h3-6,11H,7-10,12H2,1-2H3;3-4,9-11H,5-8,12H2,1-2H3;2-4,7,10-11H,5-6,8-9,12H2,1H3;2-3,8-9,11H,4-7,10H2,1H3
• InChIKey: SIHNQUQMAFQDCV-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 148.69 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1470.57
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?

The IUPAC name of 4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (CID 160843213) is 4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.

What is the SMILES notation for 4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?

The canonical SMILES for 4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is CN1CCc2c(c3cnccc3n2CCc2ccc(C(F)(F)F)nc2)C1.CN1CCc2c(c3cncnc3n2CCc2ccc(C(F)(F)F)nc2)C1.Cc1ccc2c(n1)c1c(n2CCc2ccc(C(F)(F)F)nc2)CCN(C)C1.Cc1cnc2c(c1)c1c(n2CCc2ccc(C(F)(F)F)nc2)CCN(C)C1.

What is the InChIKey of 4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?

The InChIKey is SIHNQUQMAFQDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H21F3N4.C19H19F3N4.C18H18F3N5/c1-13-3-5-17-19(25-13)15-12-26(2)9-8-16(15)27(17)10-7-14-4-6-18(24-11-14)20(21,22)23;1-13-9-15-16-12-26(2)7-6-17(16)27(19(15)25-10-13)8-5-14-3-4-18(24-11-14)20(21,22)23;1-25-8-6-17-15(12-25)14-11-23-7-4-16(14)26(17)9-5-13-2-3-18(24-10-13)19(20,21)22;1-25-6-5-15-14(10-25)13-9-22-11-24-17(13)26(15)7-4-12-2-3-16(23-8-12)18(19,20)21/h3-6,11H,7-10,12H2,1-2H3;3-4,9-11H,5-8,12H2,1-2H3;2-4,7,10-11H,5-6,8-9,12H2,1H3;2-3,8-9,11H,4-7,10H2,1H3.

What are the key properties of 4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?

4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene has a molecular weight of 1470.57 g/mol, XLogP of 14.73, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4,12-dimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is sourced from PubChem (CID 160843213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).