2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C23H19F3N4O — CID 139946166

IUPAC2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCc1cc(-c2nc3cccc4c3n2CCNC4=O)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H19F3N4O/c1-13-11-18(14(2)30(13)16-6-3-5-15(12-16)23(24,25)26)21-28-19-8-4-7-17-20(19)29(21)10-9-27-22(17)31/h3-8,11-12H,9-10H2,1-2H3,(H,27,31)
InChIKeyRUKKORGMQUXHLQ-UHFFFAOYSA-N
MW424.43 g/mol
LogP4.87
Rot. Bonds2

About 2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 139946166) has the molecular formula C23H19F3N4O and a molecular weight of 424.43 g/mol. Its IUPAC name is 2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID139946166
Molecular FormulaC23H19F3N4O
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCc1cc(-c2nc3cccc4c3n2CCNC4=O)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H19F3N4O/c1-13-11-18(14(2)30(13)16-6-3-5-15(12-16)23(24,25)26)21-28-19-8-4-7-17-20(19)29(21)10-9-27-22(17)31/h3-8,11-12H,9-10H2,1-2H3,(H,27,31)
InChIKeyRUKKORGMQUXHLQ-UHFFFAOYSA-N
XLogP4.87
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze 2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 139946166) is 2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is Cc1cc(-c2nc3cccc4c3n2CCNC4=O)c(C)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is RUKKORGMQUXHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O/c1-13-11-18(14(2)30(13)16-6-3-5-15(12-16)23(24,25)26)21-28-19-8-4-7-17-20(19)29(21)10-9-27-22(17)31/h3-8,11-12H,9-10H2,1-2H3,(H,27,31).
What are the key properties of 2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 424.43 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 139946166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).