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

C25H18F7N5O — CID 58040049

IUPAC4-N-[[4-(3-fluorophenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESFc1cccc(-c2ccc(CNc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)cc2)c1
InChIInChI=1S/C25H18F7N5O/c26-19-5-1-3-17(11-19)16-9-7-15(8-10-16)13-33-21-35-22(37-23(36-21)38-14-24(27,28)29)34-20-6-2-4-18(12-20)25(30,31)32/h1-12H,13-14H2,(H2,33,34,35,36,37)
InChIKeyLTGTZJPQMOZNPK-UHFFFAOYSA-N
MW537.44 g/mol
LogP6.99
Rot. Bonds8

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

4-N-[[4-(3-fluorophenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 58040049) has the molecular formula C25H18F7N5O and a molecular weight of 537.44 g/mol. Its IUPAC name is 4-N-[[4-(3-fluorophenyl)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-fluorophenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID58040049
Molecular FormulaC25H18F7N5O
Molecular Weight537.44 g/mol
Exact Mass537.14
IUPAC Name4-N-[[4-(3-fluorophenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESFc1cccc(-c2ccc(CNc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)cc2)c1
InChIInChI=1S/C25H18F7N5O/c26-19-5-1-3-17(11-19)16-9-7-15(8-10-16)13-33-21-35-22(37-23(36-21)38-14-24(27,28)29)34-20-6-2-4-18(12-20)25(30,31)32/h1-12H,13-14H2,(H2,33,34,35,36,37)
InChIKeyLTGTZJPQMOZNPK-UHFFFAOYSA-N
XLogP6.99
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.44
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
azepan-1-yl-[4-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanone
CID 58039322
N,N-dimethyl-4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide
CID 58039646
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
6-N-[(4-fluorophenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine
CID 58040119
4-methyl-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 88586086
(4-methylpiperidin-1-yl)-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methanone
CID 58039382
N-methyl-2-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetamide
CID 87237332
6-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(4-fluorophenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 58040283
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-(4-phenoxyphenyl)-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58040449
2-N-[4-(aminomethyl)phenyl]-4-N-[[3-(aminomethyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 67074644

Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(3-fluorophenyl)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-fluorophenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 58040049) is 4-N-[[4-(3-fluorophenyl)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-fluorophenyl)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-fluorophenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is Fc1cccc(-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-fluorophenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is LTGTZJPQMOZNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F7N5O/c26-19-5-1-3-17(11-19)16-9-7-15(8-10-16)13-33-21-35-22(37-23(36-21)38-14-24(27,28)29)34-20-6-2-4-18(12-20)25(30,31)32/h1-12H,13-14H2,(H2,33,34,35,36,37).
What are the key properties of 4-N-[[4-(3-fluorophenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
4-N-[[4-(3-fluorophenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 537.44 g/mol, XLogP of 6.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(3-fluorophenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58040049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).