(5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one

C21H29F2N5O2 — CID 25014543

IUPAC(5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](CC[C@@H](O)C(F)(F)c2ccccc2)N1CCCCCCc1nn[nH]n1
InChIInChI=1S/C21H29F2N5O2/c22-21(23,16-8-4-3-5-9-16)18(29)13-11-17-12-14-20(30)28(17)15-7-2-1-6-10-19-24-26-27-25-19/h3-5,8-9,17-18,29H,1-2,6-7,10-15H2,(H,24,25,26,27)/t17-,18+/m0/s1
InChIKeyZFXWQALCLYEUAK-ZWKOTPCHSA-N
MW421.49 g/mol
LogP3.23
Rot. Bonds12

About (5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one

(5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one (PubChem CID 25014543) has the molecular formula C21H29F2N5O2 and a molecular weight of 421.49 g/mol. Its IUPAC name is (5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
PubChem CID25014543
Molecular FormulaC21H29F2N5O2
Molecular Weight421.49 g/mol
Exact Mass421.23
IUPAC Name(5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](CC[C@@H](O)C(F)(F)c2ccccc2)N1CCCCCCc1nn[nH]n1
InChIInChI=1S/C21H29F2N5O2/c22-21(23,16-8-4-3-5-9-16)18(29)13-11-17-12-14-20(30)28(17)15-7-2-1-6-10-19-24-26-27-25-19/h3-5,8-9,17-18,29H,1-2,6-7,10-15H2,(H,24,25,26,27)/t17-,18+/m0/s1
InChIKeyZFXWQALCLYEUAK-ZWKOTPCHSA-N
XLogP3.23
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(2H-tetrazol-5-yl)hexyl]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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one (CID 25014543) is (5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one is O=C1CC[C@H](CC[C@@H](O)C(F)(F)c2ccccc2)N1CCCCCCc1nn[nH]n1.
What is the InChIKey of (5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one?
The InChIKey is ZFXWQALCLYEUAK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H29F2N5O2/c22-21(23,16-8-4-3-5-9-16)18(29)13-11-17-12-14-20(30)28(17)15-7-2-1-6-10-19-24-26-27-25-19/h3-5,8-9,17-18,29H,1-2,6-7,10-15H2,(H,24,25,26,27)/t17-,18+/m0/s1.
What are the key properties of (5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one?
(5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one has a molecular weight of 421.49 g/mol, XLogP of 3.23, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one is sourced from PubChem (CID 25014543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).