5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione

C19H20F3N7O5S — CID 58039796

IUPAC5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione
SMILESCS(=O)(=O)N1CCC(Nc2nc(Nc3ccc4c(c3)C(=O)NC4=O)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C19H20F3N7O5S/c1-35(32,33)29-6-4-10(5-7-29)23-16-26-17(28-18(27-16)34-9-19(20,21)22)24-11-2-3-12-13(8-11)15(31)25-14(12)30/h2-3,8,10H,4-7,9H2,1H3,(H,25,30,31)(H2,23,24,26,27,28)
InChIKeyRXGDQSAHQVCYSN-UHFFFAOYSA-N
MW515.47 g/mol
LogP1.28
Rot. Bonds7

About 5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione

5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione (PubChem CID 58039796) has the molecular formula C19H20F3N7O5S and a molecular weight of 515.47 g/mol. Its IUPAC name is 5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione
PubChem CID58039796
Molecular FormulaC19H20F3N7O5S
Molecular Weight515.47 g/mol
Exact Mass515.12
IUPAC Name5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione
SMILESCS(=O)(=O)N1CCC(Nc2nc(Nc3ccc4c(c3)C(=O)NC4=O)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C19H20F3N7O5S/c1-35(32,33)29-6-4-10(5-7-29)23-16-26-17(28-18(27-16)34-9-19(20,21)22)24-11-2-3-12-13(8-11)15(31)25-14(12)30/h2-3,8,10H,4-7,9H2,1H3,(H,25,30,31)(H2,23,24,26,27,28)
InChIKeyRXGDQSAHQVCYSN-UHFFFAOYSA-N
XLogP1.28
TPSA155.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione?
The IUPAC name of 5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione (CID 58039796) is 5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione.
What is the SMILES notation for 5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione?
The canonical SMILES for 5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione is CS(=O)(=O)N1CCC(Nc2nc(Nc3ccc4c(c3)C(=O)NC4=O)nc(OCC(F)(F)F)n2)CC1.
What is the InChIKey of 5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione?
The InChIKey is RXGDQSAHQVCYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N7O5S/c1-35(32,33)29-6-4-10(5-7-29)23-16-26-17(28-18(27-16)34-9-19(20,21)22)24-11-2-3-12-13(8-11)15(31)25-14(12)30/h2-3,8,10H,4-7,9H2,1H3,(H,25,30,31)(H2,23,24,26,27,28).
What are the key properties of 5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione?
5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione has a molecular weight of 515.47 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione is sourced from PubChem (CID 58039796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).