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

C18H21F3N8O4S — CID 67015913

IUPAC5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
SMILESCS(=O)(=O)N1CCC(Nc2nc(Nc3ccc4[nH]c(=O)[nH]c4c3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C18H21F3N8O4S/c1-34(31,32)29-6-4-10(5-7-29)22-14-26-15(28-17(27-14)33-9-18(19,20)21)23-11-2-3-12-13(8-11)25-16(30)24-12/h2-3,8,10H,4-7,9H2,1H3,(H2,24,25,30)(H2,22,23,26,27,28)
InChIKeyUWUAHUFUZXYGPT-UHFFFAOYSA-N
MW502.48 g/mol
LogP1.56
Rot. Bonds7

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

5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 67015913) has the molecular formula C18H21F3N8O4S and a molecular weight of 502.48 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]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
PubChem CID67015913
Molecular FormulaC18H21F3N8O4S
Molecular Weight502.48 g/mol
Exact Mass502.14
IUPAC Name5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
SMILESCS(=O)(=O)N1CCC(Nc2nc(Nc3ccc4[nH]c(=O)[nH]c4c3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C18H21F3N8O4S/c1-34(31,32)29-6-4-10(5-7-29)22-14-26-15(28-17(27-14)33-9-18(19,20)21)23-11-2-3-12-13(8-11)25-16(30)24-12/h2-3,8,10H,4-7,9H2,1H3,(H2,24,25,30)(H2,22,23,26,27,28)
InChIKeyUWUAHUFUZXYGPT-UHFFFAOYSA-N
XLogP1.56
TPSA157.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-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 5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one (CID 67015913) is 5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one.
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]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one is CS(=O)(=O)N1CCC(Nc2nc(Nc3ccc4[nH]c(=O)[nH]c4c3)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]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is UWUAHUFUZXYGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N8O4S/c1-34(31,32)29-6-4-10(5-7-29)22-14-26-15(28-17(27-14)33-9-18(19,20)21)23-11-2-3-12-13(8-11)25-16(30)24-12/h2-3,8,10H,4-7,9H2,1H3,(H2,24,25,30)(H2,22,23,26,27,28).
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]-1,3-dihydrobenzimidazol-2-one?
5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 502.48 g/mol, XLogP of 1.56, 7 rotatable bonds, 4 hydrogen bond donors, and 9 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]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 67015913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).