(3S,4S)-3-[2-(2,4-difluorophenyl)acetyl]-1-methyl-4-(3-propan-2-ylphenyl)pyrrolidin-2-one

C22H23F2NO2 — CID 159496808

IUPAC(3S,4S)-3-[2-(2,4-difluorophenyl)acetyl]-1-methyl-4-(3-propan-2-ylphenyl)pyrrolidin-2-one
SMILESCC(C)c1cccc([C@H]2CN(C)C(=O)[C@@H]2C(=O)Cc2ccc(F)cc2F)c1
InChIInChI=1S/C22H23F2NO2/c1-13(2)14-5-4-6-15(9-14)18-12-25(3)22(27)21(18)20(26)10-16-7-8-17(23)11-19(16)24/h4-9,11,13,18,21H,10,12H2,1-3H3/t18-,21+/m1/s1
InChIKeyLYWQAPXYUKOFND-NQIIRXRSSA-N
MW371.43 g/mol
LogP4.07
Rot. Bonds5

About (3S,4S)-3-[2-(2,4-difluorophenyl)acetyl]-1-methyl-4-(3-propan-2-ylphenyl)pyrrolidin-2-one

(3S,4S)-3-[2-(2,4-difluorophenyl)acetyl]-1-methyl-4-(3-propan-2-ylphenyl)pyrrolidin-2-one (PubChem CID 159496808) has the molecular formula C22H23F2NO2 and a molecular weight of 371.43 g/mol. Its IUPAC name is (3S,4S)-3-[2-(2,4-difluorophenyl)acetyl]-1-methyl-4-(3-propan-2-ylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[2-(2,4-difluorophenyl)acetyl]-1-methyl-4-(3-propan-2-ylphenyl)pyrrolidin-2-one
PubChem CID159496808
Molecular FormulaC22H23F2NO2
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name(3S,4S)-3-[2-(2,4-difluorophenyl)acetyl]-1-methyl-4-(3-propan-2-ylphenyl)pyrrolidin-2-one
SMILESCC(C)c1cccc([C@H]2CN(C)C(=O)[C@@H]2C(=O)Cc2ccc(F)cc2F)c1
InChIInChI=1S/C22H23F2NO2/c1-13(2)14-5-4-6-15(9-14)18-12-25(3)22(27)21(18)20(26)10-16-7-8-17(23)11-19(16)24/h4-9,11,13,18,21H,10,12H2,1-3H3/t18-,21+/m1/s1
InChIKeyLYWQAPXYUKOFND-NQIIRXRSSA-N
XLogP4.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-3-[2-(2,3-difluorophenyl)acetyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 158173825
1-methyl-2-oxo-N-phenyl-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 146330092
3-[(3S,4S)-1-methyl-5-oxo-4-[2-(2,3,4-trifluorophenyl)acetyl]pyrrolidin-3-yl]benzonitrile
CID 161017805
(3S,4S)-4-(2,3-dihydro-1H-inden-5-yl)-3-[2-(2-fluorophenyl)acetyl]-1-methylpyrrolidin-2-one
CID 159235611
(3S,4S)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxo-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 134416093
1-cyclopropyl-2-(2,4-difluorophenyl)ethanone
CID 23138773
2-(2,4-difluorophenyl)-1-(3,4-dimethylcyclohexyl)ethanone
CID 64740615
(3S,4S)-3-[2-(2-cyclopropylphenyl)acetyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 153062373
(3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 134411796
[2-fluoro-5-[4-[(2-fluorophenyl)carbamoyl]-1-methyl-5-oxopyrrolidin-3-yl]phenyl]thallium
CID 163597452
N-(2,3-difluorophenyl)-4-(3-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134411805
(3S,4S)-4-(3,4-difluorophenyl)-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412683

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[2-(2,4-difluorophenyl)acetyl]-1-methyl-4-(3-propan-2-ylphenyl)pyrrolidin-2-one?
The IUPAC name of (3S,4S)-3-[2-(2,4-difluorophenyl)acetyl]-1-methyl-4-(3-propan-2-ylphenyl)pyrrolidin-2-one (CID 159496808) is (3S,4S)-3-[2-(2,4-difluorophenyl)acetyl]-1-methyl-4-(3-propan-2-ylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-3-[2-(2,4-difluorophenyl)acetyl]-1-methyl-4-(3-propan-2-ylphenyl)pyrrolidin-2-one?
The canonical SMILES for (3S,4S)-3-[2-(2,4-difluorophenyl)acetyl]-1-methyl-4-(3-propan-2-ylphenyl)pyrrolidin-2-one is CC(C)c1cccc([C@H]2CN(C)C(=O)[C@@H]2C(=O)Cc2ccc(F)cc2F)c1.
What is the InChIKey of (3S,4S)-3-[2-(2,4-difluorophenyl)acetyl]-1-methyl-4-(3-propan-2-ylphenyl)pyrrolidin-2-one?
The InChIKey is LYWQAPXYUKOFND-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H23F2NO2/c1-13(2)14-5-4-6-15(9-14)18-12-25(3)22(27)21(18)20(26)10-16-7-8-17(23)11-19(16)24/h4-9,11,13,18,21H,10,12H2,1-3H3/t18-,21+/m1/s1.
What are the key properties of (3S,4S)-3-[2-(2,4-difluorophenyl)acetyl]-1-methyl-4-(3-propan-2-ylphenyl)pyrrolidin-2-one?
(3S,4S)-3-[2-(2,4-difluorophenyl)acetyl]-1-methyl-4-(3-propan-2-ylphenyl)pyrrolidin-2-one has a molecular weight of 371.43 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[2-(2,4-difluorophenyl)acetyl]-1-methyl-4-(3-propan-2-ylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 159496808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).