10-(4-methoxy-2-methylphenyl)-11-methyl-2-[3-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

C25H22F3N3O — CID 10113958

IUPAC10-(4-methoxy-2-methylphenyl)-11-methyl-2-[3-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCOc1ccc(-c2c(C)nn3c(-c4cccc(C(F)(F)F)c4)c4c(nc23)CCC4)c(C)c1
InChIInChI=1S/C25H22F3N3O/c1-14-12-18(32-3)10-11-19(14)22-15(2)30-31-23(20-8-5-9-21(20)29-24(22)31)16-6-4-7-17(13-16)25(26,27)28/h4,6-7,10-13H,5,8-9H2,1-3H3
InChIKeyIXBYIHGFMDUJBM-UHFFFAOYSA-N
MW437.47 g/mol
LogP6.20
Rot. Bonds3

About 10-(4-methoxy-2-methylphenyl)-11-methyl-2-[3-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

10-(4-methoxy-2-methylphenyl)-11-methyl-2-[3-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (PubChem CID 10113958) has the molecular formula C25H22F3N3O and a molecular weight of 437.47 g/mol. Its IUPAC name is 10-(4-methoxy-2-methylphenyl)-11-methyl-2-[3-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.

Molecular Properties

Compound Name10-(4-methoxy-2-methylphenyl)-11-methyl-2-[3-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
PubChem CID10113958
Molecular FormulaC25H22F3N3O
Molecular Weight437.47 g/mol
Exact Mass437.17
IUPAC Name10-(4-methoxy-2-methylphenyl)-11-methyl-2-[3-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCOc1ccc(-c2c(C)nn3c(-c4cccc(C(F)(F)F)c4)c4c(nc23)CCC4)c(C)c1
InChIInChI=1S/C25H22F3N3O/c1-14-12-18(32-3)10-11-19(14)22-15(2)30-31-23(20-8-5-9-21(20)29-24(22)31)16-6-4-7-17(13-16)25(26,27)28/h4,6-7,10-13H,5,8-9H2,1-3H3
InChIKeyIXBYIHGFMDUJBM-UHFFFAOYSA-N
XLogP6.20
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-(4-methoxy-2-methylphenyl)-11-methyl-2-[3-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-methoxy-2-methylphenyl)-11-methyl-2-[3-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The IUPAC name of 10-(4-methoxy-2-methylphenyl)-11-methyl-2-[3-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (CID 10113958) is 10-(4-methoxy-2-methylphenyl)-11-methyl-2-[3-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.
What is the SMILES notation for 10-(4-methoxy-2-methylphenyl)-11-methyl-2-[3-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The canonical SMILES for 10-(4-methoxy-2-methylphenyl)-11-methyl-2-[3-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is COc1ccc(-c2c(C)nn3c(-c4cccc(C(F)(F)F)c4)c4c(nc23)CCC4)c(C)c1.
What is the InChIKey of 10-(4-methoxy-2-methylphenyl)-11-methyl-2-[3-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The InChIKey is IXBYIHGFMDUJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O/c1-14-12-18(32-3)10-11-19(14)22-15(2)30-31-23(20-8-5-9-21(20)29-24(22)31)16-6-4-7-17(13-16)25(26,27)28/h4,6-7,10-13H,5,8-9H2,1-3H3.
What are the key properties of 10-(4-methoxy-2-methylphenyl)-11-methyl-2-[3-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
10-(4-methoxy-2-methylphenyl)-11-methyl-2-[3-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene has a molecular weight of 437.47 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methoxy-2-methylphenyl)-11-methyl-2-[3-(trifluoromethyl)phenyl]-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is sourced from PubChem (CID 10113958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).