6-N-[2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine

C40H39F6N13O2 — CID 56696819

IUPAC6-N-[2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(NCCN3CCN(c4nc(Nc5ccc(OC)cc5)nc(Nc5cccc(C(F)(F)F)c5)n4)CC3)nc(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C40H39F6N13O2/c1-60-31-13-9-27(10-14-31)48-34-52-33(53-35(54-34)50-29-7-3-5-25(23-29)39(41,42)43)47-17-18-58-19-21-59(22-20-58)38-56-36(49-28-11-15-32(61-2)16-12-28)55-37(57-38)51-30-8-4-6-26(24-30)40(44,45)46/h3-16,23-24H,17-22H2,1-2H3,(H2,49,51,55,56,57)(H3,47,48,50,52,53,54)
InChIKeyPRBNTTGUEVQDJI-UHFFFAOYSA-N
MW847.83 g/mol
LogP8.32
Rot. Bonds15

About 6-N-[2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine

6-N-[2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 56696819) has the molecular formula C40H39F6N13O2 and a molecular weight of 847.83 g/mol. Its IUPAC name is 6-N-[2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-[2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID56696819
Molecular FormulaC40H39F6N13O2
Molecular Weight847.83 g/mol
Exact Mass847.33
IUPAC Name6-N-[2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(NCCN3CCN(c4nc(Nc5ccc(OC)cc5)nc(Nc5cccc(C(F)(F)F)c5)n4)CC3)nc(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C40H39F6N13O2/c1-60-31-13-9-27(10-14-31)48-34-52-33(53-35(54-34)50-29-7-3-5-25(23-29)39(41,42)43)47-17-18-58-19-21-59(22-20-58)38-56-36(49-28-11-15-32(61-2)16-12-28)55-37(57-38)51-30-8-4-6-26(24-30)40(44,45)46/h3-16,23-24H,17-22H2,1-2H3,(H2,49,51,55,56,57)(H3,47,48,50,52,53,54)
InChIKeyPRBNTTGUEVQDJI-UHFFFAOYSA-N
XLogP8.32
TPSA162.43 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.83
LogP ≤ 58.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 6-N-[2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine with MolForge

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Related Compounds

6-N-[2-[4-[4-(dimethylamino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-2-N,2-N-dimethyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 171981470
ethyl 2-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate
CID 5244583
1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-3-methylpyrrolidin-3-ol
CID 160975266
1-[4-[3-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol
CID 155667013
4-ethoxy-6-[4-(4-methylphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58039444
4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58040193
4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58040339
N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 54807271
4-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58039731
4-N-(4-ethylphenyl)-2-N-(3-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 18580284
2-N,4-N-bis(3-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;dihydrochloride
CID 45136690
2-anilino-1-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
CID 58039339

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-[2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine (CID 56696819) is 6-N-[2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-[2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-[2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine is COc1ccc(Nc2nc(NCCN3CCN(c4nc(Nc5ccc(OC)cc5)nc(Nc5cccc(C(F)(F)F)c5)n4)CC3)nc(Nc3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 6-N-[2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is PRBNTTGUEVQDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F6N13O2/c1-60-31-13-9-27(10-14-31)48-34-52-33(53-35(54-34)50-29-7-3-5-25(23-29)39(41,42)43)47-17-18-58-19-21-59(22-20-58)38-56-36(49-28-11-15-32(61-2)16-12-28)55-37(57-38)51-30-8-4-6-26(24-30)40(44,45)46/h3-16,23-24H,17-22H2,1-2H3,(H2,49,51,55,56,57)(H3,47,48,50,52,53,54).
What are the key properties of 6-N-[2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine?
6-N-[2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 847.83 g/mol, XLogP of 8.32, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 56696819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).