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

C19H25F2NO2S — CID 68739968

IUPAC(5R)-5-(2,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-1-(4-methylsulfanylbutyl)pyrrolidin-2-one
SMILESCSCCCCN1C(=O)CC[C@@H]1C=C(F)C(O)C(F)c1ccccc1
InChIInChI=1S/C19H25F2NO2S/c1-25-12-6-5-11-22-15(9-10-17(22)23)13-16(20)19(24)18(21)14-7-3-2-4-8-14/h2-4,7-8,13,15,18-19,24H,5-6,9-12H2,1H3/t15-,18?,19?/m1/s1
InChIKeyZLVPOHFUYJBFCK-VNCLNFNDSA-N
MW369.48 g/mol
LogP4.05
Rot. Bonds9

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

(5R)-5-(2,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-1-(4-methylsulfanylbutyl)pyrrolidin-2-one (PubChem CID 68739968) has the molecular formula C19H25F2NO2S and a molecular weight of 369.48 g/mol. Its IUPAC name is (5R)-5-(2,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-1-(4-methylsulfanylbutyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-(2,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-1-(4-methylsulfanylbutyl)pyrrolidin-2-one
PubChem CID68739968
Molecular FormulaC19H25F2NO2S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Name(5R)-5-(2,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-1-(4-methylsulfanylbutyl)pyrrolidin-2-one
SMILESCSCCCCN1C(=O)CC[C@@H]1C=C(F)C(O)C(F)c1ccccc1
InChIInChI=1S/C19H25F2NO2S/c1-25-12-6-5-11-22-15(9-10-17(22)23)13-16(20)19(24)18(21)14-7-3-2-4-8-14/h2-4,7-8,13,15,18-19,24H,5-6,9-12H2,1H3/t15-,18?,19?/m1/s1
InChIKeyZLVPOHFUYJBFCK-VNCLNFNDSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R)-5-(2,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-1-(4-methylsulfanylbutyl)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

4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
CID 10004602
4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
CID 10363310
4-[2-[(4S)-4-[(E,3S)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
CID 10001791
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 10026946
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 12002526
3-{4-[(R)-2-((E)-3-Hydroxy-4-phenyl-but-1-enyl)-5-oxo-pyrrolidin-1-yl]-butylsulfanyl}-propionic acid
CID 44269520
{4-[(R)-2-((E)-3-Hydroxy-4-phenyl-but-1-enyl)-5-oxo-pyrrolidin-1-yl]-butylsulfanyl}-acetic acid
CID 44269521
7-[(R)-2-((E)-3-Hydroxy-4-phenyl-but-1-enyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44269544
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 56834112
4-[2-[(4S)-4-[(E,3S)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid
CID 10046356
{4-[(R)-2-((E)-3-Hydroxy-4-phenyl-but-1-enyl)-5-oxo-pyrrolidin-1-yl]-butylsulfanyl}-acetic acid methyl ester
CID 44269540
ethyl 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 57392193

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-1-(4-methylsulfanylbutyl)pyrrolidin-2-one?
The IUPAC name of (5R)-5-(2,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-1-(4-methylsulfanylbutyl)pyrrolidin-2-one (CID 68739968) is (5R)-5-(2,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-1-(4-methylsulfanylbutyl)pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-(2,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-1-(4-methylsulfanylbutyl)pyrrolidin-2-one?
The canonical SMILES for (5R)-5-(2,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-1-(4-methylsulfanylbutyl)pyrrolidin-2-one is CSCCCCN1C(=O)CC[C@@H]1C=C(F)C(O)C(F)c1ccccc1.
What is the InChIKey of (5R)-5-(2,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-1-(4-methylsulfanylbutyl)pyrrolidin-2-one?
The InChIKey is ZLVPOHFUYJBFCK-VNCLNFNDSA-N. The full InChI is InChI=1S/C19H25F2NO2S/c1-25-12-6-5-11-22-15(9-10-17(22)23)13-16(20)19(24)18(21)14-7-3-2-4-8-14/h2-4,7-8,13,15,18-19,24H,5-6,9-12H2,1H3/t15-,18?,19?/m1/s1.
What are the key properties of (5R)-5-(2,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-1-(4-methylsulfanylbutyl)pyrrolidin-2-one?
(5R)-5-(2,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-1-(4-methylsulfanylbutyl)pyrrolidin-2-one has a molecular weight of 369.48 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-1-(4-methylsulfanylbutyl)pyrrolidin-2-one is sourced from PubChem (CID 68739968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).