4-N-[[4-(3-methoxyphenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

C26H21F6N5O2 — CID 58039663

IUPAC4-N-[[4-(3-methoxyphenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1cccc(-c2ccc(CNc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)cc2)c1
InChIInChI=1S/C26H21F6N5O2/c1-38-21-7-2-4-18(12-21)17-10-8-16(9-11-17)14-33-22-35-23(37-24(36-22)39-15-25(27,28)29)34-20-6-3-5-19(13-20)26(30,31)32/h2-13H,14-15H2,1H3,(H2,33,34,35,36,37)
InChIKeyWHFFZHYICWLQKP-UHFFFAOYSA-N
MW549.48 g/mol
LogP6.86
Rot. Bonds9

About 4-N-[[4-(3-methoxyphenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

4-N-[[4-(3-methoxyphenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 58039663) has the molecular formula C26H21F6N5O2 and a molecular weight of 549.48 g/mol. Its IUPAC name is 4-N-[[4-(3-methoxyphenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(3-methoxyphenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID58039663
Molecular FormulaC26H21F6N5O2
Molecular Weight549.48 g/mol
Exact Mass549.16
IUPAC Name4-N-[[4-(3-methoxyphenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1cccc(-c2ccc(CNc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)cc2)c1
InChIInChI=1S/C26H21F6N5O2/c1-38-21-7-2-4-18(12-21)17-10-8-16(9-11-17)14-33-22-35-23(37-24(36-22)39-15-25(27,28)29)34-20-6-3-5-19(13-20)26(30,31)32/h2-13H,14-15H2,1H3,(H2,33,34,35,36,37)
InChIKeyWHFFZHYICWLQKP-UHFFFAOYSA-N
XLogP6.86
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.48
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(3-methoxyphenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[[4-(3-methoxyphenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 58039663) is 4-N-[[4-(3-methoxyphenyl)phenyl]methyl]-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-[[4-(3-methoxyphenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(3-methoxyphenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is COc1cccc(-c2ccc(CNc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)cc2)c1.
What is the InChIKey of 4-N-[[4-(3-methoxyphenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is WHFFZHYICWLQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N5O2/c1-38-21-7-2-4-18(12-21)17-10-8-16(9-11-17)14-33-22-35-23(37-24(36-22)39-15-25(27,28)29)34-20-6-3-5-19(13-20)26(30,31)32/h2-13H,14-15H2,1H3,(H2,33,34,35,36,37).
What are the key properties of 4-N-[[4-(3-methoxyphenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
4-N-[[4-(3-methoxyphenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 549.48 g/mol, XLogP of 6.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(3-methoxyphenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58039663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).