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

C22H30F3N7O — CID 117086672

IUPAC1-[3-[[4-(diethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one
SMILESCCN(CC)c1nc(NCCCN2CCCC2=O)nc(NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H30F3N7O/c1-3-31(4-2)21-29-19(26-11-7-13-32-12-6-10-18(32)33)28-20(30-21)27-15-16-8-5-9-17(14-16)22(23,24)25/h5,8-9,14H,3-4,6-7,10-13,15H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyUBRVTOBMIBNQLK-UHFFFAOYSA-N
MW465.52 g/mol
LogP3.77
Rot. Bonds11

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

1-[3-[[4-(diethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117086672) has the molecular formula C22H30F3N7O and a molecular weight of 465.52 g/mol. Its IUPAC name is 1-[3-[[4-(diethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[4-(diethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117086672
Molecular FormulaC22H30F3N7O
Molecular Weight465.52 g/mol
Exact Mass465.25
IUPAC Name1-[3-[[4-(diethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one
SMILESCCN(CC)c1nc(NCCCN2CCCC2=O)nc(NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H30F3N7O/c1-3-31(4-2)21-29-19(26-11-7-13-32-12-6-10-18(32)33)28-20(30-21)27-15-16-8-5-9-17(14-16)22(23,24)25/h5,8-9,14H,3-4,6-7,10-13,15H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyUBRVTOBMIBNQLK-UHFFFAOYSA-N
XLogP3.77
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(diethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[4-(diethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one (CID 117086672) is 1-[3-[[4-(diethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[4-(diethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[4-(diethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one is CCN(CC)c1nc(NCCCN2CCCC2=O)nc(NCc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[3-[[4-(diethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is UBRVTOBMIBNQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N7O/c1-3-31(4-2)21-29-19(26-11-7-13-32-12-6-10-18(32)33)28-20(30-21)27-15-16-8-5-9-17(14-16)22(23,24)25/h5,8-9,14H,3-4,6-7,10-13,15H2,1-2H3,(H2,26,27,28,29,30).
What are the key properties of 1-[3-[[4-(diethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[4-(diethylamino)-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 465.52 g/mol, XLogP of 3.77, 11 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-[[3-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117086672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).