10-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene

C23H26F3N3O — CID 11166919

IUPAC10-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene
SMILESCCC(CC)N1CCc2cn(-c3ccc(OC(F)(F)F)cc3C)c3nc(C)cc1c23
InChIInChI=1S/C23H26F3N3O/c1-5-17(6-2)28-10-9-16-13-29(22-21(16)20(28)12-15(4)27-22)19-8-7-18(11-14(19)3)30-23(24,25)26/h7-8,11-13,17H,5-6,9-10H2,1-4H3
InChIKeyBFFQAWDYQOJUFZ-UHFFFAOYSA-N
MW417.48 g/mol
LogP6.09
Rot. Bonds5

About 10-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene

10-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene (PubChem CID 11166919) has the molecular formula C23H26F3N3O and a molecular weight of 417.48 g/mol. Its IUPAC name is 10-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene.

Molecular Properties

Compound Name10-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene
PubChem CID11166919
Molecular FormulaC23H26F3N3O
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Name10-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene
SMILESCCC(CC)N1CCc2cn(-c3ccc(OC(F)(F)F)cc3C)c3nc(C)cc1c23
InChIInChI=1S/C23H26F3N3O/c1-5-17(6-2)28-10-9-16-13-29(22-21(16)20(28)12-15(4)27-22)19-8-7-18(11-14(19)3)30-23(24,25)26/h7-8,11-13,17H,5-6,9-10H2,1-4H3
InChIKeyBFFQAWDYQOJUFZ-UHFFFAOYSA-N
XLogP6.09
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
The IUPAC name of 10-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene (CID 11166919) is 10-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene.
What is the SMILES notation for 10-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
The canonical SMILES for 10-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene is CCC(CC)N1CCc2cn(-c3ccc(OC(F)(F)F)cc3C)c3nc(C)cc1c23.
What is the InChIKey of 10-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
The InChIKey is BFFQAWDYQOJUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O/c1-5-17(6-2)28-10-9-16-13-29(22-21(16)20(28)12-15(4)27-22)19-8-7-18(11-14(19)3)30-23(24,25)26/h7-8,11-13,17H,5-6,9-10H2,1-4H3.
What are the key properties of 10-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
10-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene has a molecular weight of 417.48 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-7-pentan-3-yl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene is sourced from PubChem (CID 11166919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).