4-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

C23H20F6N6O2 — CID 87237325

IUPAC4-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc2c(CCNc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)c[nH]c2c1
InChIInChI=1S/C23H20F6N6O2/c1-36-16-5-6-17-13(11-31-18(17)10-16)7-8-30-19-33-20(35-21(34-19)37-12-22(24,25)26)32-15-4-2-3-14(9-15)23(27,28)29/h2-6,9-11,31H,7-8,12H2,1H3,(H2,30,32,33,34,35)
InChIKeyXGJFZRIGUQGPNA-UHFFFAOYSA-N
MW526.44 g/mol
LogP5.72
Rot. Bonds9

About 4-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

4-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 87237325) has the molecular formula C23H20F6N6O2 and a molecular weight of 526.44 g/mol. Its IUPAC name is 4-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID87237325
Molecular FormulaC23H20F6N6O2
Molecular Weight526.44 g/mol
Exact Mass526.16
IUPAC Name4-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc2c(CCNc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)c[nH]c2c1
InChIInChI=1S/C23H20F6N6O2/c1-36-16-5-6-17-13(11-31-18(17)10-16)7-8-30-19-33-20(35-21(34-19)37-12-22(24,25)26)32-15-4-2-3-14(9-15)23(27,28)29/h2-6,9-11,31H,7-8,12H2,1H3,(H2,30,32,33,34,35)
InChIKeyXGJFZRIGUQGPNA-UHFFFAOYSA-N
XLogP5.72
TPSA96.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.44
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

4-methyl-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 88586086
ethyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate
CID 58039597
4-N-[2-(3H-indol-2-yl)ethyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 58039465
2-methoxy-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-6-(3-methoxyphenyl)pyrimidin-4-amine
CID 53317887
N-methyl-2-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetamide
CID 87237332
N-(4-methoxyphenyl)-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
CID 126478513
4-N-[(4-iodophenyl)methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 162601082
4-N-[3-(1,1-difluoroethyl)phenyl]-2-N-propan-2-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 70992647
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 87237386
4-(4-phenoxyphenyl)-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58040449
2-N-[2-(4-methoxyphenyl)ethyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112895537
4-N-[[4-(3-fluorophenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 58040049

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 87237325) is 4-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is COc1ccc2c(CCNc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)c[nH]c2c1.
What is the InChIKey of 4-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is XGJFZRIGUQGPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N6O2/c1-36-16-5-6-17-13(11-31-18(17)10-16)7-8-30-19-33-20(35-21(34-19)37-12-22(24,25)26)32-15-4-2-3-14(9-15)23(27,28)29/h2-6,9-11,31H,7-8,12H2,1H3,(H2,30,32,33,34,35).
What are the key properties of 4-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
4-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 526.44 g/mol, XLogP of 5.72, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 87237325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).