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

C25H20F7N5O — CID 143835304

IUPAC4-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
SMILESFC(F)(F)COc1nc(NCC2(F)C=CC=C(c3ccccc3)C2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C25H20F7N5O/c26-23(11-5-8-17(13-23)16-6-2-1-3-7-16)14-33-20-35-21(37-22(36-20)38-15-24(27,28)29)34-19-10-4-9-18(12-19)25(30,31)32/h1-12H,13-15H2,(H2,33,34,35,36,37)
InChIKeyZEXOTBZOOJJIBG-UHFFFAOYSA-N
MW539.46 g/mol
LogP6.74
Rot. Bonds8

About 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

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 (PubChem CID 143835304) has the molecular formula C25H20F7N5O and a molecular weight of 539.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID143835304
Molecular FormulaC25H20F7N5O
Molecular Weight539.46 g/mol
Exact Mass539.16
IUPAC Name4-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
SMILESFC(F)(F)COc1nc(NCC2(F)C=CC=C(c3ccccc3)C2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C25H20F7N5O/c26-23(11-5-8-17(13-23)16-6-2-1-3-7-16)14-33-20-35-21(37-22(36-20)38-15-24(27,28)29)34-19-10-4-9-18(12-19)25(30,31)32/h1-12H,13-15H2,(H2,33,34,35,36,37)
InChIKeyZEXOTBZOOJJIBG-UHFFFAOYSA-N
XLogP6.74
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.46
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(2-phenylethenyl)-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 76670542
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-methyl-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 88586086
4-(4-phenoxyphenyl)-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58040449
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-(3H-indol-2-yl)ethyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 58039465
ethyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate
CID 58039597
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
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
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)(F)COc1nc(NCC2(F)C=CC=C(c3ccccc3)C2)nc(Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 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?
The InChIKey is ZEXOTBZOOJJIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F7N5O/c26-23(11-5-8-17(13-23)16-6-2-1-3-7-16)14-33-20-35-21(37-22(36-20)38-15-24(27,28)29)34-19-10-4-9-18(12-19)25(30,31)32/h1-12H,13-15H2,(H2,33,34,35,36,37).
What are the key properties of 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?
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 has a molecular weight of 539.46 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143835304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).