6-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one

C16H21F3N4O3S — CID 140983543

IUPAC6-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one
SMILESO=C1C2CNC3=CC=CC(CN1CC1CCN(S(=O)(=O)C(F)(F)F)CC1)N32
InChIInChI=1S/C16H21F3N4O3S/c17-16(18,19)27(25,26)22-6-4-11(5-7-22)9-21-10-12-2-1-3-14-20-8-13(15(21)24)23(12)14/h1-3,11-13,20H,4-10H2
InChIKeyUSWARXPKSNDNOG-UHFFFAOYSA-N
MW406.43 g/mol
LogP0.44
Rot. Bonds3

About 6-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one

6-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one (PubChem CID 140983543) has the molecular formula C16H21F3N4O3S and a molecular weight of 406.43 g/mol. Its IUPAC name is 6-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one.

Molecular Properties

Compound Name6-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one
PubChem CID140983543
Molecular FormulaC16H21F3N4O3S
Molecular Weight406.43 g/mol
Exact Mass406.13
IUPAC Name6-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one
SMILESO=C1C2CNC3=CC=CC(CN1CC1CCN(S(=O)(=O)C(F)(F)F)CC1)N32
InChIInChI=1S/C16H21F3N4O3S/c17-16(18,19)27(25,26)22-6-4-11(5-7-22)9-21-10-12-2-1-3-14-20-8-13(15(21)24)23(12)14/h1-3,11-13,20H,4-10H2
InChIKeyUSWARXPKSNDNOG-UHFFFAOYSA-N
XLogP0.44
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one 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-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one?
The IUPAC name of 6-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one (CID 140983543) is 6-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one.
What is the SMILES notation for 6-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one?
The canonical SMILES for 6-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one is O=C1C2CNC3=CC=CC(CN1CC1CCN(S(=O)(=O)C(F)(F)F)CC1)N32.
What is the InChIKey of 6-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one?
The InChIKey is USWARXPKSNDNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O3S/c17-16(18,19)27(25,26)22-6-4-11(5-7-22)9-21-10-12-2-1-3-14-20-8-13(15(21)24)23(12)14/h1-3,11-13,20H,4-10H2.
What are the key properties of 6-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one?
6-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one has a molecular weight of 406.43 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-5-one is sourced from PubChem (CID 140983543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).