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

C22H16F3N3OS — CID 142144368

IUPAC2-[5-[2-methyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCc1ccc(C(F)(F)F)cc1-c1ccc(-c2nc3cccc4c3n2CCNC4=O)s1
InChIInChI=1S/C22H16F3N3OS/c1-12-5-6-13(22(23,24)25)11-15(12)17-7-8-18(30-17)20-27-16-4-2-3-14-19(16)28(20)10-9-26-21(14)29/h2-8,11H,9-10H2,1H3,(H,26,29)
InChIKeyROMZSIGBAAORAQ-UHFFFAOYSA-N
MW427.45 g/mol
LogP5.50
Rot. Bonds2

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

2-[5-[2-methyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 142144368) has the molecular formula C22H16F3N3OS and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-[5-[2-methyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[5-[2-methyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID142144368
Molecular FormulaC22H16F3N3OS
Molecular Weight427.45 g/mol
Exact Mass427.10
IUPAC Name2-[5-[2-methyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCc1ccc(C(F)(F)F)cc1-c1ccc(-c2nc3cccc4c3n2CCNC4=O)s1
InChIInChI=1S/C22H16F3N3OS/c1-12-5-6-13(22(23,24)25)11-15(12)17-7-8-18(30-17)20-27-16-4-2-3-14-19(16)28(20)10-9-26-21(14)29/h2-8,11H,9-10H2,1H3,(H,26,29)
InChIKeyROMZSIGBAAORAQ-UHFFFAOYSA-N
XLogP5.50
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-[2-methyl-5-(trifluoromethyl)phenyl]thiophen-2-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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Related Compounds

2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 70128555
2-(4-tert-butyl-2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946280
2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946251
2-(6-methyl-2-pyridinyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946211
2-[5-(3-methylphenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 20779915
2-(1-methylpyrazol-4-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946194
2-(1H-indol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 142654349
2-[4-(2-methylpropyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946184
2-(3-chloro-4-methoxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946198
2-[4-(2,6-difluorobenzoyl)-1-methylpyrrol-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946217
2-[4-(2H-tetrazol-5-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 18548558
6-(dimethylamino)-2-fluoro-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzonitrile
CID 70113663

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-methyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[5-[2-methyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 142144368) is 2-[5-[2-methyl-5-(trifluoromethyl)phenyl]thiophen-2-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-[5-[2-methyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[5-[2-methyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is Cc1ccc(C(F)(F)F)cc1-c1ccc(-c2nc3cccc4c3n2CCNC4=O)s1.
What is the InChIKey of 2-[5-[2-methyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is ROMZSIGBAAORAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3OS/c1-12-5-6-13(22(23,24)25)11-15(12)17-7-8-18(30-17)20-27-16-4-2-3-14-19(16)28(20)10-9-26-21(14)29/h2-8,11H,9-10H2,1H3,(H,26,29).
What are the key properties of 2-[5-[2-methyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[5-[2-methyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 427.45 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-methyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 142144368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).