5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C19H16F3N3O3S — CID 91632473

IUPAC5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=c1c2c(nc3ccccn13)CCN(S(=O)(=O)Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C19H16F3N3O3S/c20-19(21,22)14-6-4-13(5-7-14)12-29(27,28)24-10-8-16-15(11-24)18(26)25-9-2-1-3-17(25)23-16/h1-7,9H,8,10-12H2
InChIKeyWWFYZQNHJUZFRM-UHFFFAOYSA-N
MW423.42 g/mol
LogP2.60
Rot. Bonds3

About 5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632473) has the molecular formula C19H16F3N3O3S and a molecular weight of 423.42 g/mol. Its IUPAC name is 5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632473
Molecular FormulaC19H16F3N3O3S
Molecular Weight423.42 g/mol
Exact Mass423.09
IUPAC Name5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=c1c2c(nc3ccccn13)CCN(S(=O)(=O)Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C19H16F3N3O3S/c20-19(21,22)14-6-4-13(5-7-14)12-29(27,28)24-10-8-16-15(11-24)18(26)25-9-2-1-3-17(25)23-16/h1-7,9H,8,10-12H2
InChIKeyWWFYZQNHJUZFRM-UHFFFAOYSA-N
XLogP2.60
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632473) is 5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=c1c2c(nc3ccccn13)CCN(S(=O)(=O)Cc1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of 5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is WWFYZQNHJUZFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3S/c20-19(21,22)14-6-4-13(5-7-14)12-29(27,28)24-10-8-16-15(11-24)18(26)25-9-2-1-3-17(25)23-16/h1-7,9H,8,10-12H2.
What are the key properties of 5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 423.42 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91632473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).