7,7-difluoro-4-methyl-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),9,11,13-tetraene

C20H16F5N3O2S — CID 162601466

IUPAC7,7-difluoro-4-methyl-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),9,11,13-tetraene
SMILESCN1CC2=C(N1)C(F)(F)C1c3ccccc3C2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F5N3O2S/c1-27-10-15-16-13-4-2-3-5-14(13)18(19(21,22)17(15)26-27)28(16)31(29,30)12-8-6-11(7-9-12)20(23,24)25/h2-9,16,18,26H,10H2,1H3
InChIKeyQTWAGJGHPMSGBS-UHFFFAOYSA-N
MW457.42 g/mol
LogP3.85
Rot. Bonds2

About 7,7-difluoro-4-methyl-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),9,11,13-tetraene

7,7-difluoro-4-methyl-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),9,11,13-tetraene (PubChem CID 162601466) has the molecular formula C20H16F5N3O2S and a molecular weight of 457.42 g/mol. Its IUPAC name is 7,7-difluoro-4-methyl-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),9,11,13-tetraene.

Molecular Properties

Compound Name7,7-difluoro-4-methyl-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),9,11,13-tetraene
PubChem CID162601466
Molecular FormulaC20H16F5N3O2S
Molecular Weight457.42 g/mol
Exact Mass457.09
IUPAC Name7,7-difluoro-4-methyl-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),9,11,13-tetraene
SMILESCN1CC2=C(N1)C(F)(F)C1c3ccccc3C2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F5N3O2S/c1-27-10-15-16-13-4-2-3-5-14(13)18(19(21,22)17(15)26-27)28(16)31(29,30)12-8-6-11(7-9-12)20(23,24)25/h2-9,16,18,26H,10H2,1H3
InChIKeyQTWAGJGHPMSGBS-UHFFFAOYSA-N
XLogP3.85
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7,7-difluoro-4-methyl-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),9,11,13-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-4-methyl-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),9,11,13-tetraene?
The IUPAC name of 7,7-difluoro-4-methyl-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),9,11,13-tetraene (CID 162601466) is 7,7-difluoro-4-methyl-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),9,11,13-tetraene.
What is the SMILES notation for 7,7-difluoro-4-methyl-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),9,11,13-tetraene?
The canonical SMILES for 7,7-difluoro-4-methyl-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),9,11,13-tetraene is CN1CC2=C(N1)C(F)(F)C1c3ccccc3C2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 7,7-difluoro-4-methyl-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),9,11,13-tetraene?
The InChIKey is QTWAGJGHPMSGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N3O2S/c1-27-10-15-16-13-4-2-3-5-14(13)18(19(21,22)17(15)26-27)28(16)31(29,30)12-8-6-11(7-9-12)20(23,24)25/h2-9,16,18,26H,10H2,1H3.
What are the key properties of 7,7-difluoro-4-methyl-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),9,11,13-tetraene?
7,7-difluoro-4-methyl-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),9,11,13-tetraene has a molecular weight of 457.42 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-4-methyl-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),9,11,13-tetraene is sourced from PubChem (CID 162601466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).