1-[(2S)-2-(1,3-benzodioxol-4-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one

C21H21F3N2O3 — CID 51952418

IUPAC1-[(2S)-2-(1,3-benzodioxol-4-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1C[C@@H](NCc1cccc2c1OCO2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O3/c22-21(23,24)16-6-1-4-14(10-16)17(12-26-9-3-8-19(26)27)25-11-15-5-2-7-18-20(15)29-13-28-18/h1-2,4-7,10,17,25H,3,8-9,11-13H2/t17-/m1/s1
InChIKeyUEXCYLHLUZGTGD-QGZVFWFLSA-N
MW406.40 g/mol
LogP3.89
Rot. Bonds6

About 1-[(2S)-2-(1,3-benzodioxol-4-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one

1-[(2S)-2-(1,3-benzodioxol-4-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one (PubChem CID 51952418) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is 1-[(2S)-2-(1,3-benzodioxol-4-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2S)-2-(1,3-benzodioxol-4-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
PubChem CID51952418
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name1-[(2S)-2-(1,3-benzodioxol-4-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1C[C@@H](NCc1cccc2c1OCO2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O3/c22-21(23,24)16-6-1-4-14(10-16)17(12-26-9-3-8-19(26)27)25-11-15-5-2-7-18-20(15)29-13-28-18/h1-2,4-7,10,17,25H,3,8-9,11-13H2/t17-/m1/s1
InChIKeyUEXCYLHLUZGTGD-QGZVFWFLSA-N
XLogP3.89
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-(1,3-benzodioxol-4-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(1,3-benzodioxol-4-ylmethylamino)-2-phenylethyl]pyrrolidin-2-one;hydrochloride
CID 56809194
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
CID 86884933
N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 94118048
1-[(2S)-2-[(3-methylimidazol-4-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
CID 124699954
1-[2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
CID 138032105
(2R)-2-methylsulfanyl-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 51953556
N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 94118050
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 55714605
1-methyl-2-oxo-N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-4-carboxamide
CID 51948068
3,5-dimethyl-N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,2-oxazole-4-sulfonamide
CID 51946541
N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]thiophene-2-sulfonamide
CID 51946543
3-(furan-2-yl)-N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 51948079

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1,3-benzodioxol-4-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(2S)-2-(1,3-benzodioxol-4-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one (CID 51952418) is 1-[(2S)-2-(1,3-benzodioxol-4-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(2S)-2-(1,3-benzodioxol-4-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(2S)-2-(1,3-benzodioxol-4-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one is O=C1CCCN1C[C@@H](NCc1cccc2c1OCO2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(2S)-2-(1,3-benzodioxol-4-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
The InChIKey is UEXCYLHLUZGTGD-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c22-21(23,24)16-6-1-4-14(10-16)17(12-26-9-3-8-19(26)27)25-11-15-5-2-7-18-20(15)29-13-28-18/h1-2,4-7,10,17,25H,3,8-9,11-13H2/t17-/m1/s1.
What are the key properties of 1-[(2S)-2-(1,3-benzodioxol-4-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
1-[(2S)-2-(1,3-benzodioxol-4-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one has a molecular weight of 406.40 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1,3-benzodioxol-4-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 51952418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).