(5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-methylsulfanylbutyl)pyrrolidin-2-one

C19H25F2NO2S — CID 68739967

IUPAC(5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-methylsulfanylbutyl)pyrrolidin-2-one
SMILESCSCCCCN1C(=O)CC[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1
InChIInChI=1S/C19H25F2NO2S/c1-25-14-6-5-13-22-16(10-12-18(22)24)9-11-17(23)19(20,21)15-7-3-2-4-8-15/h2-4,7-9,11,16-17,23H,5-6,10,12-14H2,1H3/b11-9+/t16-,17?/m0/s1
InChIKeyPGWDCFRCXPQCOF-ASIWNESXSA-N
MW369.48 g/mol
LogP3.83
Rot. Bonds9

About (5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-methylsulfanylbutyl)pyrrolidin-2-one

(5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-methylsulfanylbutyl)pyrrolidin-2-one (PubChem CID 68739967) has the molecular formula C19H25F2NO2S and a molecular weight of 369.48 g/mol. Its IUPAC name is (5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-methylsulfanylbutyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-methylsulfanylbutyl)pyrrolidin-2-one
PubChem CID68739967
Molecular FormulaC19H25F2NO2S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Name(5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-methylsulfanylbutyl)pyrrolidin-2-one
SMILESCSCCCCN1C(=O)CC[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1
InChIInChI=1S/C19H25F2NO2S/c1-25-14-6-5-13-22-16(10-12-18(22)24)9-11-17(23)19(20,21)15-7-3-2-4-8-15/h2-4,7-9,11,16-17,23H,5-6,10,12-14H2,1H3/b11-9+/t16-,17?/m0/s1
InChIKeyPGWDCFRCXPQCOF-ASIWNESXSA-N
XLogP3.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-methylsulfanylbutyl)pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-methylsulfanylbutyl)pyrrolidin-2-one (CID 68739967) is (5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-methylsulfanylbutyl)pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-methylsulfanylbutyl)pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-methylsulfanylbutyl)pyrrolidin-2-one is CSCCCCN1C(=O)CC[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1.
What is the InChIKey of (5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-methylsulfanylbutyl)pyrrolidin-2-one?
The InChIKey is PGWDCFRCXPQCOF-ASIWNESXSA-N. The full InChI is InChI=1S/C19H25F2NO2S/c1-25-14-6-5-13-22-16(10-12-18(22)24)9-11-17(23)19(20,21)15-7-3-2-4-8-15/h2-4,7-9,11,16-17,23H,5-6,10,12-14H2,1H3/b11-9+/t16-,17?/m0/s1.
What are the key properties of (5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-methylsulfanylbutyl)pyrrolidin-2-one?
(5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-methylsulfanylbutyl)pyrrolidin-2-one has a molecular weight of 369.48 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-(4-methylsulfanylbutyl)pyrrolidin-2-one is sourced from PubChem (CID 68739967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).