[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate

C23H21F3N6O3 — CID 22108765

IUPAC[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
SMILESCc1ccc(Nc2nc(N)nc(COC(=O)C3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)n2)cc1
InChIInChI=1S/C23H21F3N6O3/c1-13-5-7-16(8-6-13)28-22-30-18(29-21(27)31-22)12-35-20(34)14-9-19(33)32(11-14)17-4-2-3-15(10-17)23(24,25)26/h2-8,10,14H,9,11-12H2,1H3,(H3,27,28,29,30,31)
InChIKeyDYKYADYXHBDFSN-UHFFFAOYSA-N
MW486.45 g/mol
LogP3.62
Rot. Bonds6

About [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate (PubChem CID 22108765) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
PubChem CID22108765
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
SMILESCc1ccc(Nc2nc(N)nc(COC(=O)C3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)n2)cc1
InChIInChI=1S/C23H21F3N6O3/c1-13-5-7-16(8-6-13)28-22-30-18(29-21(27)31-22)12-35-20(34)14-9-19(33)32(11-14)17-4-2-3-15(10-17)23(24,25)26/h2-8,10,14H,9,11-12H2,1H3,(H3,27,28,29,30,31)
InChIKeyDYKYADYXHBDFSN-UHFFFAOYSA-N
XLogP3.62
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7593891
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42921230
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-butylcyclohexane-1-carboxylate
CID 7631330
3-pyridin-3-ylpropyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 55358758
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 126135011
N-(3,4-difluorophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188669
2,2,2-trifluoroethyl 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 71572693
(3-chlorophenyl)methyl (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 952069
N-(3-chloro-4-methylphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188658
[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42903849
4-[4-(3-methylphenyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 46550511
N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 22051485

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate (CID 22108765) is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The canonical SMILES for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate is Cc1ccc(Nc2nc(N)nc(COC(=O)C3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)n2)cc1.
What is the InChIKey of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The InChIKey is DYKYADYXHBDFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c1-13-5-7-16(8-6-13)28-22-30-18(29-21(27)31-22)12-35-20(34)14-9-19(33)32(11-14)17-4-2-3-15(10-17)23(24,25)26/h2-8,10,14H,9,11-12H2,1H3,(H3,27,28,29,30,31).
What are the key properties of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate has a molecular weight of 486.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 22108765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).