4-ethoxy-6-[4-(4-methylphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

C23H25F3N6O — CID 58039444

IUPAC4-ethoxy-6-[4-(4-methylphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(N2CCN(c3ccc(C)cc3)CC2)n1
InChIInChI=1S/C23H25F3N6O/c1-3-33-22-29-20(27-18-6-4-5-17(15-18)23(24,25)26)28-21(30-22)32-13-11-31(12-14-32)19-9-7-16(2)8-10-19/h4-10,15H,3,11-14H2,1-2H3,(H,27,28,29,30)
InChIKeyBUJGAZOWMBNKOJ-UHFFFAOYSA-N
MW458.49 g/mol
LogP4.67
Rot. Bonds6

About 4-ethoxy-6-[4-(4-methylphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

4-ethoxy-6-[4-(4-methylphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 58039444) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is 4-ethoxy-6-[4-(4-methylphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-ethoxy-6-[4-(4-methylphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID58039444
Molecular FormulaC23H25F3N6O
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name4-ethoxy-6-[4-(4-methylphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(N2CCN(c3ccc(C)cc3)CC2)n1
InChIInChI=1S/C23H25F3N6O/c1-3-33-22-29-20(27-18-6-4-5-17(15-18)23(24,25)26)28-21(30-22)32-13-11-31(12-14-32)19-9-7-16(2)8-10-19/h4-10,15H,3,11-14H2,1-2H3,(H,27,28,29,30)
InChIKeyBUJGAZOWMBNKOJ-UHFFFAOYSA-N
XLogP4.67
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-anilino-1-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
CID 58039339
6-ethoxy-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 80737984
6-ethoxy-2-N-(1-methylpiperidin-4-yl)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;dihydrochloride
CID 67016013
cyclopropyl-[4-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]methanone
CID 58040390
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
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-cyclodecyl-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 143835295
ethyl 2-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate
CID 5244583
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-methyl-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 88586086
methyl 4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzoate
CID 58040354
(3S)-1-[4-[3-(trifluoromethyl)anilino]-6-[3-(trifluoromethyl)phenoxy]-1,3,5-triazin-2-yl]pyrrolidin-3-ol
CID 155667018

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-6-[4-(4-methylphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-ethoxy-6-[4-(4-methylphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (CID 58039444) is 4-ethoxy-6-[4-(4-methylphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-ethoxy-6-[4-(4-methylphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-ethoxy-6-[4-(4-methylphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is CCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(N2CCN(c3ccc(C)cc3)CC2)n1.
What is the InChIKey of 4-ethoxy-6-[4-(4-methylphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is BUJGAZOWMBNKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O/c1-3-33-22-29-20(27-18-6-4-5-17(15-18)23(24,25)26)28-21(30-22)32-13-11-31(12-14-32)19-9-7-16(2)8-10-19/h4-10,15H,3,11-14H2,1-2H3,(H,27,28,29,30).
What are the key properties of 4-ethoxy-6-[4-(4-methylphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
4-ethoxy-6-[4-(4-methylphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 458.49 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-6-[4-(4-methylphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 58039444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).