(5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]pyrrolidin-2-one

C24H25F2N5O2 — CID 10026920

IUPAC(5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](/C=C/C(O)C(F)(F)c2ccccc2)N1CCCc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C24H25F2N5O2/c25-24(26,19-9-2-1-3-10-19)21(32)13-11-20-12-14-22(33)31(20)15-5-7-17-6-4-8-18(16-17)23-27-29-30-28-23/h1-4,6,8-11,13,16,20-21,32H,5,7,12,14-15H2,(H,27,28,29,30)/b13-11+/t20-,21?/m0/s1
InChIKeyJKFOXPJAWYYJGL-YOMVNTTJSA-N
MW453.49 g/mol
LogP3.50
Rot. Bonds9

About (5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]pyrrolidin-2-one

(5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]pyrrolidin-2-one (PubChem CID 10026920) has the molecular formula C24H25F2N5O2 and a molecular weight of 453.49 g/mol. Its IUPAC name is (5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]pyrrolidin-2-one
PubChem CID10026920
Molecular FormulaC24H25F2N5O2
Molecular Weight453.49 g/mol
Exact Mass453.20
IUPAC Name(5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](/C=C/C(O)C(F)(F)c2ccccc2)N1CCCc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C24H25F2N5O2/c25-24(26,19-9-2-1-3-10-19)21(32)13-11-20-12-14-22(33)31(20)15-5-7-17-6-4-8-18(16-17)23-27-29-30-28-23/h1-4,6,8-11,13,16,20-21,32H,5,7,12,14-15H2,(H,27,28,29,30)/b13-11+/t20-,21?/m0/s1
InChIKeyJKFOXPJAWYYJGL-YOMVNTTJSA-N
XLogP3.50
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]pyrrolidin-2-one (CID 10026920) is (5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]pyrrolidin-2-one is O=C1CC[C@H](/C=C/C(O)C(F)(F)c2ccccc2)N1CCCc1cccc(-c2nn[nH]n2)c1.
What is the InChIKey of (5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]pyrrolidin-2-one?
The InChIKey is JKFOXPJAWYYJGL-YOMVNTTJSA-N. The full InChI is InChI=1S/C24H25F2N5O2/c25-24(26,19-9-2-1-3-10-19)21(32)13-11-20-12-14-22(33)31(20)15-5-7-17-6-4-8-18(16-17)23-27-29-30-28-23/h1-4,6,8-11,13,16,20-21,32H,5,7,12,14-15H2,(H,27,28,29,30)/b13-11+/t20-,21?/m0/s1.
What are the key properties of (5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]pyrrolidin-2-one?
(5R)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]pyrrolidin-2-one has a molecular weight of 453.49 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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-[3-[3-(2H-tetrazol-5-yl)phenyl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 10026920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).