(4R,5S)-1-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one

C15H23F3N4O2 — CID 129005556

IUPAC(4R,5S)-1-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
SMILESCc1nn(C)c(C)c1[C@H]1[C@H](NCCOCC(F)(F)F)CC(=O)N1C
InChIInChI=1S/C15H23F3N4O2/c1-9-13(10(2)22(4)20-9)14-11(7-12(23)21(14)3)19-5-6-24-8-15(16,17)18/h11,14,19H,5-8H2,1-4H3/t11-,14-/m1/s1
InChIKeyWVBJBFXSJPNTEI-BXUZGUMPSA-N
MW348.37 g/mol
LogP1.48
Rot. Bonds6

About (4R,5S)-1-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one

(4R,5S)-1-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 129005556) has the molecular formula C15H23F3N4O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is (4R,5S)-1-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-1-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID129005556
Molecular FormulaC15H23F3N4O2
Molecular Weight348.37 g/mol
Exact Mass348.18
IUPAC Name(4R,5S)-1-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
SMILESCc1nn(C)c(C)c1[C@H]1[C@H](NCCOCC(F)(F)F)CC(=O)N1C
InChIInChI=1S/C15H23F3N4O2/c1-9-13(10(2)22(4)20-9)14-11(7-12(23)21(14)3)19-5-6-24-8-15(16,17)18/h11,14,19H,5-8H2,1-4H3/t11-,14-/m1/s1
InChIKeyWVBJBFXSJPNTEI-BXUZGUMPSA-N
XLogP1.48
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4R,5S)-1-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4R,5S)-1-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one (CID 129005556) is (4R,5S)-1-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-1-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4R,5S)-1-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one is Cc1nn(C)c(C)c1[C@H]1[C@H](NCCOCC(F)(F)F)CC(=O)N1C.
What is the InChIKey of (4R,5S)-1-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is WVBJBFXSJPNTEI-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H23F3N4O2/c1-9-13(10(2)22(4)20-9)14-11(7-12(23)21(14)3)19-5-6-24-8-15(16,17)18/h11,14,19H,5-8H2,1-4H3/t11-,14-/m1/s1.
What are the key properties of (4R,5S)-1-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
(4R,5S)-1-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 348.37 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 129005556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).