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

C21H21Br2F3N2O2S — CID 22956128

IUPAC6,15-dibromo-13-methyl-2-[1-(trifluoromethylsulfonyl)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)C(F)(F)F)CC1
InChIInChI=1S/C21H21Br2F3N2O2S/c1-12-8-14-2-3-15-10-16(22)11-27-20(15)19(18(14)17(23)9-12)13-4-6-28(7-5-13)31(29,30)21(24,25)26/h8-11,13,19H,2-7H2,1H3
InChIKeySHBDJDXMRYSRPX-UHFFFAOYSA-N
MW582.28 g/mol
LogP5.71
Rot. Bonds2

About 6,15-dibromo-13-methyl-2-[1-(trifluoromethylsulfonyl)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-(trifluoromethylsulfonyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 22956128) has the molecular formula C21H21Br2F3N2O2S and a molecular weight of 582.28 g/mol. Its IUPAC name is 6,15-dibromo-13-methyl-2-[1-(trifluoromethylsulfonyl)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-(trifluoromethylsulfonyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID22956128
Molecular FormulaC21H21Br2F3N2O2S
Molecular Weight582.28 g/mol
Exact Mass579.96
IUPAC Name6,15-dibromo-13-methyl-2-[1-(trifluoromethylsulfonyl)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)C(F)(F)F)CC1
InChIInChI=1S/C21H21Br2F3N2O2S/c1-12-8-14-2-3-15-10-16(22)11-27-20(15)19(18(14)17(23)9-12)13-4-6-28(7-5-13)31(29,30)21(24,25)26/h8-11,13,19H,2-7H2,1H3
InChIKeySHBDJDXMRYSRPX-UHFFFAOYSA-N
XLogP5.71
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.28
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 6,15-dibromo-13-methyl-2-[1-(trifluoromethylsulfonyl)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-(trifluoromethylsulfonyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 22956128) is 6,15-dibromo-13-methyl-2-[1-(trifluoromethylsulfonyl)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-(trifluoromethylsulfonyl)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-(trifluoromethylsulfonyl)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)C(F)(F)F)CC1.
What is the InChIKey of 6,15-dibromo-13-methyl-2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is SHBDJDXMRYSRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Br2F3N2O2S/c1-12-8-14-2-3-15-10-16(22)11-27-20(15)19(18(14)17(23)9-12)13-4-6-28(7-5-13)31(29,30)21(24,25)26/h8-11,13,19H,2-7H2,1H3.
What are the key properties of 6,15-dibromo-13-methyl-2-[1-(trifluoromethylsulfonyl)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-(trifluoromethylsulfonyl)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 582.28 g/mol, XLogP of 5.71, 2 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-(trifluoromethylsulfonyl)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 22956128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).