6,15-dibromo-13-methyl-2-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C22H23Br2F3N2O2S — CID 22956127

IUPAC6,15-dibromo-13-methyl-2-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCc1cc(Br)c2c(c1)CCc1cc(Br)cnc1C2C1CCN(S(=O)(=O)CC(F)(F)F)CC1
InChIInChI=1S/C22H23Br2F3N2O2S/c1-13-8-15-2-3-16-10-17(23)11-28-21(16)20(19(15)18(24)9-13)14-4-6-29(7-5-14)32(30,31)12-22(25,26)27/h8-11,14,20H,2-7,12H2,1H3
InChIKeyRBCBQGWQARDNSI-UHFFFAOYSA-N
MW596.31 g/mol
LogP5.75
Rot. Bonds3

About 6,15-dibromo-13-methyl-2-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

6,15-dibromo-13-methyl-2-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 22956127) has the molecular formula C22H23Br2F3N2O2S and a molecular weight of 596.31 g/mol. Its IUPAC name is 6,15-dibromo-13-methyl-2-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name6,15-dibromo-13-methyl-2-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID22956127
Molecular FormulaC22H23Br2F3N2O2S
Molecular Weight596.31 g/mol
Exact Mass593.98
IUPAC Name6,15-dibromo-13-methyl-2-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCc1cc(Br)c2c(c1)CCc1cc(Br)cnc1C2C1CCN(S(=O)(=O)CC(F)(F)F)CC1
InChIInChI=1S/C22H23Br2F3N2O2S/c1-13-8-15-2-3-16-10-17(23)11-28-21(16)20(19(15)18(24)9-13)14-4-6-29(7-5-14)32(30,31)12-22(25,26)27/h8-11,14,20H,2-7,12H2,1H3
InChIKeyRBCBQGWQARDNSI-UHFFFAOYSA-N
XLogP5.75
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.31
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6,15-dibromo-13-methyl-2-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene 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 6,15-dibromo-13-methyl-2-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of 6,15-dibromo-13-methyl-2-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 22956127) is 6,15-dibromo-13-methyl-2-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.
What is the SMILES notation for 6,15-dibromo-13-methyl-2-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for 6,15-dibromo-13-methyl-2-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is Cc1cc(Br)c2c(c1)CCc1cc(Br)cnc1C2C1CCN(S(=O)(=O)CC(F)(F)F)CC1.
What is the InChIKey of 6,15-dibromo-13-methyl-2-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is RBCBQGWQARDNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Br2F3N2O2S/c1-13-8-15-2-3-16-10-17(23)11-28-21(16)20(19(15)18(24)9-13)14-4-6-29(7-5-14)32(30,31)12-22(25,26)27/h8-11,14,20H,2-7,12H2,1H3.
What are the key properties of 6,15-dibromo-13-methyl-2-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
6,15-dibromo-13-methyl-2-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 596.31 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-dibromo-13-methyl-2-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 22956127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).