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

C22H18F6N6O — CID 58039465

IUPAC4-N-[2-(3H-indol-2-yl)ethyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESFC(F)(F)COc1nc(NCCC2=Nc3ccccc3C2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H18F6N6O/c23-21(24,25)12-35-20-33-18(29-9-8-16-10-13-4-1-2-7-17(13)30-16)32-19(34-20)31-15-6-3-5-14(11-15)22(26,27)28/h1-7,11H,8-10,12H2,(H2,29,31,32,33,34)
InChIKeyUBVWEYBJPMNRMR-UHFFFAOYSA-N
MW496.42 g/mol
LogP5.71
Rot. Bonds8

About 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

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 (PubChem CID 58039465) has the molecular formula C22H18F6N6O and a molecular weight of 496.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-N-[2-(3H-indol-2-yl)ethyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID58039465
Molecular FormulaC22H18F6N6O
Molecular Weight496.42 g/mol
Exact Mass496.14
IUPAC Name4-N-[2-(3H-indol-2-yl)ethyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESFC(F)(F)COc1nc(NCCC2=Nc3ccccc3C2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H18F6N6O/c23-21(24,25)12-35-20-33-18(29-9-8-16-10-13-4-1-2-7-17(13)30-16)32-19(34-20)31-15-6-3-5-14(11-15)22(26,27)28/h1-7,11H,8-10,12H2,(H2,29,31,32,33,34)
InChIKeyUBVWEYBJPMNRMR-UHFFFAOYSA-N
XLogP5.71
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.42
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-[(4-iodophenyl)methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 162601082
ethyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate
CID 58039597
4-methyl-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 88586086
4-(2-phenylethenyl)-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 76670542
N-methyl-2-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetamide
CID 87237332
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-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
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
4-N-[(1-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 143835304
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-(4-phenoxyphenyl)-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58040449
N,N-dimethyl-4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide
CID 58039646

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)(F)COc1nc(NCCC2=Nc3ccccc3C2)nc(Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 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?
The InChIKey is UBVWEYBJPMNRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N6O/c23-21(24,25)12-35-20-33-18(29-9-8-16-10-13-4-1-2-7-17(13)30-16)32-19(34-20)31-15-6-3-5-14(11-15)22(26,27)28/h1-7,11H,8-10,12H2,(H2,29,31,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 496.42 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58039465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).