9-[[4-(trifluoromethyl)phenyl]methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one

C22H14F3N3O — CID 46842129

IUPAC9-[[4-(trifluoromethyl)phenyl]methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
SMILESO=c1c2ccccc2c2nc3ccccn3c2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H14F3N3O/c23-22(24,25)15-10-8-14(9-11-15)13-28-20-19(26-18-7-3-4-12-27(18)20)16-5-1-2-6-17(16)21(28)29/h1-12H,13H2
InChIKeyVFHICUOTZBYYCD-UHFFFAOYSA-N
MW393.37 g/mol
LogP4.87
Rot. Bonds2

About 9-[[4-(trifluoromethyl)phenyl]methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one

9-[[4-(trifluoromethyl)phenyl]methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one (PubChem CID 46842129) has the molecular formula C22H14F3N3O and a molecular weight of 393.37 g/mol. Its IUPAC name is 9-[[4-(trifluoromethyl)phenyl]methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one.

Molecular Properties

Compound Name9-[[4-(trifluoromethyl)phenyl]methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
PubChem CID46842129
Molecular FormulaC22H14F3N3O
Molecular Weight393.37 g/mol
Exact Mass393.11
IUPAC Name9-[[4-(trifluoromethyl)phenyl]methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
SMILESO=c1c2ccccc2c2nc3ccccn3c2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H14F3N3O/c23-22(24,25)15-10-8-14(9-11-15)13-28-20-19(26-18-7-3-4-12-27(18)20)16-5-1-2-6-17(16)21(28)29/h1-12H,13H2
InChIKeyVFHICUOTZBYYCD-UHFFFAOYSA-N
XLogP4.87
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-[[4-(trifluoromethyl)phenyl]methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one with MolForge

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Related Compounds

5,11-bis[[4-(trifluoromethyl)phenyl]methyl]-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone
CID 87063251
2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
CID 7256665
2-(trifluoromethyl)pyrido[2,1-b]quinazolin-11-one
CID 132503374
6-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dihydrobenzo[c][2,7]naphthyridin-5-one
CID 175843934
2-[4-(trifluoromethyl)phenyl]-3-[[2-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]imidazo[1,2-a]pyridine
CID 132518642
8-bromo-3,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 129249276
6-methyl-1-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-dione
CID 123901902
2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(naphthalen-2-ylmethyl)phenanthridin-6-one
CID 54586084
1-ethyl-3-naphthalen-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 42862817
3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 141326779
2-[[4-(trifluoromethyl)phenyl]methyl]isoindol-1-ol
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2-benzyl-6-nitro-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 3197707

Frequently Asked Questions

What is the IUPAC name of 9-[[4-(trifluoromethyl)phenyl]methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one?
The IUPAC name of 9-[[4-(trifluoromethyl)phenyl]methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one (CID 46842129) is 9-[[4-(trifluoromethyl)phenyl]methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one.
What is the SMILES notation for 9-[[4-(trifluoromethyl)phenyl]methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one?
The canonical SMILES for 9-[[4-(trifluoromethyl)phenyl]methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one is O=c1c2ccccc2c2nc3ccccn3c2n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 9-[[4-(trifluoromethyl)phenyl]methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one?
The InChIKey is VFHICUOTZBYYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O/c23-22(24,25)15-10-8-14(9-11-15)13-28-20-19(26-18-7-3-4-12-27(18)20)16-5-1-2-6-17(16)21(28)29/h1-12H,13H2.
What are the key properties of 9-[[4-(trifluoromethyl)phenyl]methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one?
9-[[4-(trifluoromethyl)phenyl]methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one has a molecular weight of 393.37 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(trifluoromethyl)phenyl]methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one is sourced from PubChem (CID 46842129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).