(3R)-3-benzyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-2-one

C28H28F10N2O2 — CID 139186958

IUPAC(3R)-3-benzyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-2-one
SMILESCN1CC[C@@](Cc2ccccc2)(C(F)(F)C(F)(F)F)C1=O.CN1CC[C@@](Cc2ccccc2)(C(F)(F)C(F)(F)F)C1=O
InChIInChI=1S/2C14H14F5NO/c2*1-20-8-7-12(11(20)21,13(15,16)14(17,18)19)9-10-5-3-2-4-6-10/h2*2-6H,7-9H2,1H3/t2*12-/m00/s1
InChIKeyKAJQTWFBMWKVPJ-ILSZIBLNSA-N
MW614.52 g/mol
LogP6.55
Rot. Bonds6

About (3R)-3-benzyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-2-one

(3R)-3-benzyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-2-one (PubChem CID 139186958) has the molecular formula C28H28F10N2O2 and a molecular weight of 614.52 g/mol. Its IUPAC name is (3R)-3-benzyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-benzyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-2-one
PubChem CID139186958
Molecular FormulaC28H28F10N2O2
Molecular Weight614.52 g/mol
Exact Mass614.20
IUPAC Name(3R)-3-benzyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-2-one
SMILESCN1CC[C@@](Cc2ccccc2)(C(F)(F)C(F)(F)F)C1=O.CN1CC[C@@](Cc2ccccc2)(C(F)(F)C(F)(F)F)C1=O
InChIInChI=1S/2C14H14F5NO/c2*1-20-8-7-12(11(20)21,13(15,16)14(17,18)19)9-10-5-3-2-4-6-10/h2*2-6H,7-9H2,1H3/t2*12-/m00/s1
InChIKeyKAJQTWFBMWKVPJ-ILSZIBLNSA-N
XLogP6.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.52
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,5-Dimethyl-3,3-diphenylpyrrolidin-2-one
CID 207584
Spiro-carboxamide scaffold, 12
CID 44143298
2-(2,6-Difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 119099081
US11078186, Example 129
CID 153313905
Spiro-carboxamide scaffold, 8
CID 44143294
2-(2,3-Difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 119106335
1-(4-Diethylamino-but-2-ynyl)-3,3-diphenyl-pyrrolidine-2,5-dione
CID 10248845
Pyrrolidine, 1-(2,2-diphenylbutyryl)-2-methyl-
CID 214738
1-Methyl-3,3-diphenylpyrrolidine-2,5-dione
CID 12322481
N-ethyl-N-methyl-1-(3-methylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680418
1-[3-(4-Fluorophenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 71830200
N,N-diethyl-1-propanoyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 71956311

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-2-one?
The IUPAC name of (3R)-3-benzyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-2-one (CID 139186958) is (3R)-3-benzyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-benzyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3R)-3-benzyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-2-one is CN1CC[C@@](Cc2ccccc2)(C(F)(F)C(F)(F)F)C1=O.CN1CC[C@@](Cc2ccccc2)(C(F)(F)C(F)(F)F)C1=O.
What is the InChIKey of (3R)-3-benzyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-2-one?
The InChIKey is KAJQTWFBMWKVPJ-ILSZIBLNSA-N. The full InChI is InChI=1S/2C14H14F5NO/c2*1-20-8-7-12(11(20)21,13(15,16)14(17,18)19)9-10-5-3-2-4-6-10/h2*2-6H,7-9H2,1H3/t2*12-/m00/s1.
What are the key properties of (3R)-3-benzyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-2-one?
(3R)-3-benzyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-2-one has a molecular weight of 614.52 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 139186958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).