(5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-9-phenylnonyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one

C27H37F2NO2S — CID 150428869

IUPAC(5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-9-phenylnonyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one
SMILESC[C@H](CCCCCc1ccccc1)[C@H](O)CC[C@H]1CC(F)(F)C(=O)N1CCCc1cccs1
InChIInChI=1S/C27H37F2NO2S/c1-21(10-4-2-5-11-22-12-6-3-7-13-22)25(31)17-16-23-20-27(28,29)26(32)30(23)18-8-14-24-15-9-19-33-24/h3,6-7,9,12-13,15,19,21,23,25,31H,2,4-5,8,10-11,14,16-18,20H2,1H3/t21-,23+,25-/m1/s1
InChIKeyHJIYDLVHEWPMPN-NMVJMZGASA-N
MW477.66 g/mol
LogP6.50
Rot. Bonds14

About (5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-9-phenylnonyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one

(5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-9-phenylnonyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one (PubChem CID 150428869) has the molecular formula C27H37F2NO2S and a molecular weight of 477.66 g/mol. Its IUPAC name is (5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-9-phenylnonyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-9-phenylnonyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one
PubChem CID150428869
Molecular FormulaC27H37F2NO2S
Molecular Weight477.66 g/mol
Exact Mass477.25
IUPAC Name(5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-9-phenylnonyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one
SMILESC[C@H](CCCCCc1ccccc1)[C@H](O)CC[C@H]1CC(F)(F)C(=O)N1CCCc1cccs1
InChIInChI=1S/C27H37F2NO2S/c1-21(10-4-2-5-11-22-12-6-3-7-13-22)25(31)17-16-23-20-27(28,29)26(32)30(23)18-8-14-24-15-9-19-33-24/h3,6-7,9,12-13,15,19,21,23,25,31H,2,4-5,8,10-11,14,16-18,20H2,1H3/t21-,23+,25-/m1/s1
InChIKeyHJIYDLVHEWPMPN-NMVJMZGASA-N
XLogP6.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.66
LogP ≤ 56.50
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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Frequently Asked Questions

What is the IUPAC name of (5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-9-phenylnonyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one?
The IUPAC name of (5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-9-phenylnonyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one (CID 150428869) is (5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-9-phenylnonyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-9-phenylnonyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-9-phenylnonyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one is C[C@H](CCCCCc1ccccc1)[C@H](O)CC[C@H]1CC(F)(F)C(=O)N1CCCc1cccs1.
What is the InChIKey of (5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-9-phenylnonyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one?
The InChIKey is HJIYDLVHEWPMPN-NMVJMZGASA-N. The full InChI is InChI=1S/C27H37F2NO2S/c1-21(10-4-2-5-11-22-12-6-3-7-13-22)25(31)17-16-23-20-27(28,29)26(32)30(23)18-8-14-24-15-9-19-33-24/h3,6-7,9,12-13,15,19,21,23,25,31H,2,4-5,8,10-11,14,16-18,20H2,1H3/t21-,23+,25-/m1/s1.
What are the key properties of (5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-9-phenylnonyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one?
(5S)-3,3-difluoro-5-[(3R,4R)-3-hydroxy-4-methyl-9-phenylnonyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one has a molecular weight of 477.66 g/mol, XLogP of 6.50, 14 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-[(3R,4R)-3-hydroxy-4-methyl-9-phenylnonyl]-1-(3-thiophen-2-ylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 150428869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).