5-methyl-2-[2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]ethyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one;hydrochloride

C17H20ClF3N4O3S — CID 70213327

IUPAC5-methyl-2-[2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]ethyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one;hydrochloride
SMILESCc1nc2cccc3n(CCC4CCN(S(=O)(=O)C(F)(F)F)CC4)c(=O)c1n23.Cl
InChIInChI=1S/C17H19F3N4O3S.ClH/c1-11-15-16(25)23(14-4-2-3-13(21-11)24(14)15)10-7-12-5-8-22(9-6-12)28(26,27)17(18,19)20;/h2-4,12H,5-10H2,1H3;1H
InChIKeyGVWKIFOAGKAYEZ-UHFFFAOYSA-N
MW452.89 g/mol
LogP2.77
Rot. Bonds4

About 5-methyl-2-[2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]ethyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one;hydrochloride

5-methyl-2-[2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]ethyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one;hydrochloride (PubChem CID 70213327) has the molecular formula C17H20ClF3N4O3S and a molecular weight of 452.89 g/mol. Its IUPAC name is 5-methyl-2-[2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]ethyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one;hydrochloride.

Molecular Properties

Compound Name5-methyl-2-[2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]ethyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one;hydrochloride
PubChem CID70213327
Molecular FormulaC17H20ClF3N4O3S
Molecular Weight452.89 g/mol
Exact Mass452.09
IUPAC Name5-methyl-2-[2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]ethyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one;hydrochloride
SMILESCc1nc2cccc3n(CCC4CCN(S(=O)(=O)C(F)(F)F)CC4)c(=O)c1n23.Cl
InChIInChI=1S/C17H19F3N4O3S.ClH/c1-11-15-16(25)23(14-4-2-3-13(21-11)24(14)15)10-7-12-5-8-22(9-6-12)28(26,27)17(18,19)20;/h2-4,12H,5-10H2,1H3;1H
InChIKeyGVWKIFOAGKAYEZ-UHFFFAOYSA-N
XLogP2.77
TPSA76.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-methyl-2-[2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]ethyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]ethyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one;hydrochloride?
The IUPAC name of 5-methyl-2-[2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]ethyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one;hydrochloride (CID 70213327) is 5-methyl-2-[2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]ethyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one;hydrochloride.
What is the SMILES notation for 5-methyl-2-[2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]ethyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one;hydrochloride?
The canonical SMILES for 5-methyl-2-[2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]ethyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one;hydrochloride is Cc1nc2cccc3n(CCC4CCN(S(=O)(=O)C(F)(F)F)CC4)c(=O)c1n23.Cl.
What is the InChIKey of 5-methyl-2-[2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]ethyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one;hydrochloride?
The InChIKey is GVWKIFOAGKAYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O3S.ClH/c1-11-15-16(25)23(14-4-2-3-13(21-11)24(14)15)10-7-12-5-8-22(9-6-12)28(26,27)17(18,19)20;/h2-4,12H,5-10H2,1H3;1H.
What are the key properties of 5-methyl-2-[2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]ethyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one;hydrochloride?
5-methyl-2-[2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]ethyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one;hydrochloride has a molecular weight of 452.89 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]ethyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one;hydrochloride is sourced from PubChem (CID 70213327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).