1-[3-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one

C21H28F3N7O — CID 117091075

IUPAC1-[3-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one
SMILESCCN(CC)c1nc(NCCCN2CCCC2=O)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C21H28F3N7O/c1-3-30(4-2)20-28-18(25-12-6-14-31-13-5-7-17(31)32)27-19(29-20)26-16-10-8-15(9-11-16)21(22,23)24/h8-11H,3-7,12-14H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyVLBQQCBAHMLHJD-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.90
Rot. Bonds10

About 1-[3-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117091075) has the molecular formula C21H28F3N7O and a molecular weight of 451.50 g/mol. Its IUPAC name is 1-[3-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117091075
Molecular FormulaC21H28F3N7O
Molecular Weight451.50 g/mol
Exact Mass451.23
IUPAC Name1-[3-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one
SMILESCCN(CC)c1nc(NCCCN2CCCC2=O)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C21H28F3N7O/c1-3-30(4-2)20-28-18(25-12-6-14-31-13-5-7-17(31)32)27-19(29-20)26-16-10-8-15(9-11-16)21(22,23)24/h8-11H,3-7,12-14H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyVLBQQCBAHMLHJD-UHFFFAOYSA-N
XLogP3.90
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-Methylanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol
CID 23648018
N-(4-methylphenyl)-N'-propyl-6-(1-pyrrolidinyl)-1,3,5-triazine-2,4-diamine
CID 2201391
1-((5-Oxo-1-(p-tolyl)pyrrolidin-3-yl)methyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 16920218
1-(2,2-dimethylpropanoyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 24247486
N-(4-Methylphenyl)-N'-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 71588868
N-Pentyl-6-(2,2,2-trifluoroethoxy)-N'-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 71588869
N-(4-methylphenyl)-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 7192910
N2-[2-(Cyclohex-1-EN-1-YL)ethyl]-6-(pyrrolidin-1-YL)-N4-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 4103708
1-(1-phenyltetrazol-5-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43815682
N-[(2-Fluorophenyl)methyl]-1-(1-phenyl-1,2,3,4-tetrazol-5-YL)piperidine-4-carboxamide
CID 43815699
3-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 60235148
1-[3-[[4-(Diethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one
CID 117086672

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one (CID 117091075) is 1-[3-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one is CCN(CC)c1nc(NCCCN2CCCC2=O)nc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[3-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is VLBQQCBAHMLHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N7O/c1-3-30(4-2)20-28-18(25-12-6-14-31-13-5-7-17(31)32)27-19(29-20)26-16-10-8-15(9-11-16)21(22,23)24/h8-11H,3-7,12-14H2,1-2H3,(H2,25,26,27,28,29).
What are the key properties of 1-[3-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 451.50 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117091075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).