4-N-[(4-fluorophenyl)methyl]-2-N-[3-(1,2,4-triazol-4-yl)phenyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

C20H16F4N8O — CID 58040402

IUPAC4-N-[(4-fluorophenyl)methyl]-2-N-[3-(1,2,4-triazol-4-yl)phenyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESFc1ccc(CNc2nc(Nc3cccc(-n4cnnc4)c3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C20H16F4N8O/c21-14-6-4-13(5-7-14)9-25-17-29-18(31-19(30-17)33-10-20(22,23)24)28-15-2-1-3-16(8-15)32-11-26-27-12-32/h1-8,11-12H,9-10H2,(H2,25,28,29,30,31)
InChIKeyBJIHJELRZOUMLC-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.89
Rot. Bonds8

About 4-N-[(4-fluorophenyl)methyl]-2-N-[3-(1,2,4-triazol-4-yl)phenyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

4-N-[(4-fluorophenyl)methyl]-2-N-[3-(1,2,4-triazol-4-yl)phenyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 58040402) has the molecular formula C20H16F4N8O and a molecular weight of 460.40 g/mol. Its IUPAC name is 4-N-[(4-fluorophenyl)methyl]-2-N-[3-(1,2,4-triazol-4-yl)phenyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-fluorophenyl)methyl]-2-N-[3-(1,2,4-triazol-4-yl)phenyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
PubChem CID58040402
Molecular FormulaC20H16F4N8O
Molecular Weight460.40 g/mol
Exact Mass460.14
IUPAC Name4-N-[(4-fluorophenyl)methyl]-2-N-[3-(1,2,4-triazol-4-yl)phenyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESFc1ccc(CNc2nc(Nc3cccc(-n4cnnc4)c3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C20H16F4N8O/c21-14-6-4-13(5-7-14)9-25-17-29-18(31-19(30-17)33-10-20(22,23)24)28-15-2-1-3-16(8-15)32-11-26-27-12-32/h1-8,11-12H,9-10H2,(H2,25,28,29,30,31)
InChIKeyBJIHJELRZOUMLC-UHFFFAOYSA-N
XLogP3.89
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-N-[(4-fluorophenyl)methyl]-2-N-[3-(1,2,4-triazol-4-yl)phenyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-fluorophenyl)methyl]-2-N-[3-(1,2,4-triazol-4-yl)phenyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[(4-fluorophenyl)methyl]-2-N-[3-(1,2,4-triazol-4-yl)phenyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (CID 58040402) is 4-N-[(4-fluorophenyl)methyl]-2-N-[3-(1,2,4-triazol-4-yl)phenyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[(4-fluorophenyl)methyl]-2-N-[3-(1,2,4-triazol-4-yl)phenyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[(4-fluorophenyl)methyl]-2-N-[3-(1,2,4-triazol-4-yl)phenyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is Fc1ccc(CNc2nc(Nc3cccc(-n4cnnc4)c3)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of 4-N-[(4-fluorophenyl)methyl]-2-N-[3-(1,2,4-triazol-4-yl)phenyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is BJIHJELRZOUMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N8O/c21-14-6-4-13(5-7-14)9-25-17-29-18(31-19(30-17)33-10-20(22,23)24)28-15-2-1-3-16(8-15)32-11-26-27-12-32/h1-8,11-12H,9-10H2,(H2,25,28,29,30,31).
What are the key properties of 4-N-[(4-fluorophenyl)methyl]-2-N-[3-(1,2,4-triazol-4-yl)phenyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
4-N-[(4-fluorophenyl)methyl]-2-N-[3-(1,2,4-triazol-4-yl)phenyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 460.40 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-fluorophenyl)methyl]-2-N-[3-(1,2,4-triazol-4-yl)phenyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58040402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).