(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one

C24H31F2NO2S — CID 141392270

IUPAC(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one
SMILESO=C1N(CCCc2cccs2)[C@@H](CC[C@@H](O)CCCCc2ccccc2)CC1(F)F
InChIInChI=1S/C24H31F2NO2S/c25-24(26)18-20(27(23(24)29)16-6-12-22-13-7-17-30-22)14-15-21(28)11-5-4-10-19-8-2-1-3-9-19/h1-3,7-9,13,17,20-21,28H,4-6,10-12,14-16,18H2/t20-,21-/m0/s1
InChIKeyPOZLHLIRLKUORI-SFTDATJTSA-N
MW435.58 g/mol
LogP5.47
Rot. Bonds12

About (5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one

(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one (PubChem CID 141392270) has the molecular formula C24H31F2NO2S and a molecular weight of 435.58 g/mol. Its IUPAC name is (5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one
PubChem CID141392270
Molecular FormulaC24H31F2NO2S
Molecular Weight435.58 g/mol
Exact Mass435.20
IUPAC Name(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one
SMILESO=C1N(CCCc2cccs2)[C@@H](CC[C@@H](O)CCCCc2ccccc2)CC1(F)F
InChIInChI=1S/C24H31F2NO2S/c25-24(26)18-20(27(23(24)29)16-6-12-22-13-7-17-30-22)14-15-21(28)11-5-4-10-19-8-2-1-3-9-19/h1-3,7-9,13,17,20-21,28H,4-6,10-12,14-16,18H2/t20-,21-/m0/s1
InChIKeyPOZLHLIRLKUORI-SFTDATJTSA-N
XLogP5.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.58
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Thiophenecarboxylic acid, 5-(3-((2S)-2-((3R)-3-hydroxy-4-(3-(trifluoromethyl)phenyl)butyl)-5-oxo-1-pyrrolidinyl)propyl)-
CID 9934368
CP734432
CID 73755071
5-(3-((S)-3,3-difluoro-5-((3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl)-2-oxopyrrolidin-1-yl)propyl)thiophene-2-carboxylic acid
CID 90054450
5-[3-[2-[3-Hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 60202287
(3S*,4R*)-1-[3-(2,4-difluorophenyl)propanoyl]-4-(3-methyl-2-thienyl)piperidin-3-ol
CID 50970406
(5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[3-[5-(3-methylbutanoyl)thiophen-2-yl]propyl]pyrrolidin-2-one
CID 171347889
5-[3-[2-[3-Hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 22712443
1-[2-Benzyl-2-(hydroxymethyl)-1-pyrrolidinyl]-2-(2-thienyl)-1-ethanone
CID 86771540
(4R,5R)-4-(2-fluorophenyl)-5-[(S)-hydroxy(thiophen-2-yl)methyl]-1-methylpyrrolidin-2-one
CID 9922529
3-[5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid
CID 10136731
5-[3-[(2S)-2-[(3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 10183609
2-[5-[2-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]thiophen-2-yl]acetic acid
CID 10342923

Frequently Asked Questions

What is the IUPAC name of (5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one?
The IUPAC name of (5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one (CID 141392270) is (5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one is O=C1N(CCCc2cccs2)[C@@H](CC[C@@H](O)CCCCc2ccccc2)CC1(F)F.
What is the InChIKey of (5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one?
The InChIKey is POZLHLIRLKUORI-SFTDATJTSA-N. The full InChI is InChI=1S/C24H31F2NO2S/c25-24(26)18-20(27(23(24)29)16-6-12-22-13-7-17-30-22)14-15-21(28)11-5-4-10-19-8-2-1-3-9-19/h1-3,7-9,13,17,20-21,28H,4-6,10-12,14-16,18H2/t20-,21-/m0/s1.
What are the key properties of (5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one?
(5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one has a molecular weight of 435.58 g/mol, XLogP of 5.47, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,3-difluoro-5-[(3S)-3-hydroxy-7-phenylheptyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 141392270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).