N-[(3S,4R)-3-benzyl-6-(4-fluorophenyl)-2-oxo-4-phenyl-4H-pyran-3-yl]benzamide

C31H24FNO3 — CID 135005700

IUPACN-[(3S,4R)-3-benzyl-6-(4-fluorophenyl)-2-oxo-4-phenyl-4H-pyran-3-yl]benzamide
SMILESO=C(N[C@]1(Cc2ccccc2)C(=O)OC(c2ccc(F)cc2)=C[C@@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C31H24FNO3/c32-26-18-16-24(17-19-26)28-20-27(23-12-6-2-7-13-23)31(30(35)36-28,21-22-10-4-1-5-11-22)33-29(34)25-14-8-3-9-15-25/h1-20,27H,21H2,(H,33,34)/t27-,31+/m1/s1
InChIKeyGNNJREZRBRFSTO-JOMNFKBKSA-N
MW477.54 g/mol
LogP5.92
Rot. Bonds6

About N-[(3S,4R)-3-benzyl-6-(4-fluorophenyl)-2-oxo-4-phenyl-4H-pyran-3-yl]benzamide

N-[(3S,4R)-3-benzyl-6-(4-fluorophenyl)-2-oxo-4-phenyl-4H-pyran-3-yl]benzamide (PubChem CID 135005700) has the molecular formula C31H24FNO3 and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[(3S,4R)-3-benzyl-6-(4-fluorophenyl)-2-oxo-4-phenyl-4H-pyran-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-benzyl-6-(4-fluorophenyl)-2-oxo-4-phenyl-4H-pyran-3-yl]benzamide
PubChem CID135005700
Molecular FormulaC31H24FNO3
Molecular Weight477.54 g/mol
Exact Mass477.17
IUPAC NameN-[(3S,4R)-3-benzyl-6-(4-fluorophenyl)-2-oxo-4-phenyl-4H-pyran-3-yl]benzamide
SMILESO=C(N[C@]1(Cc2ccccc2)C(=O)OC(c2ccc(F)cc2)=C[C@@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C31H24FNO3/c32-26-18-16-24(17-19-26)28-20-27(23-12-6-2-7-13-23)31(30(35)36-28,21-22-10-4-1-5-11-22)33-29(34)25-14-8-3-9-15-25/h1-20,27H,21H2,(H,33,34)/t27-,31+/m1/s1
InChIKeyGNNJREZRBRFSTO-JOMNFKBKSA-N
XLogP5.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-benzyl-6-(4-fluorophenyl)-2-oxo-4-phenyl-4H-pyran-3-yl]benzamide?
The IUPAC name of N-[(3S,4R)-3-benzyl-6-(4-fluorophenyl)-2-oxo-4-phenyl-4H-pyran-3-yl]benzamide (CID 135005700) is N-[(3S,4R)-3-benzyl-6-(4-fluorophenyl)-2-oxo-4-phenyl-4H-pyran-3-yl]benzamide.
What is the SMILES notation for N-[(3S,4R)-3-benzyl-6-(4-fluorophenyl)-2-oxo-4-phenyl-4H-pyran-3-yl]benzamide?
The canonical SMILES for N-[(3S,4R)-3-benzyl-6-(4-fluorophenyl)-2-oxo-4-phenyl-4H-pyran-3-yl]benzamide is O=C(N[C@]1(Cc2ccccc2)C(=O)OC(c2ccc(F)cc2)=C[C@@H]1c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(3S,4R)-3-benzyl-6-(4-fluorophenyl)-2-oxo-4-phenyl-4H-pyran-3-yl]benzamide?
The InChIKey is GNNJREZRBRFSTO-JOMNFKBKSA-N. The full InChI is InChI=1S/C31H24FNO3/c32-26-18-16-24(17-19-26)28-20-27(23-12-6-2-7-13-23)31(30(35)36-28,21-22-10-4-1-5-11-22)33-29(34)25-14-8-3-9-15-25/h1-20,27H,21H2,(H,33,34)/t27-,31+/m1/s1.
What are the key properties of N-[(3S,4R)-3-benzyl-6-(4-fluorophenyl)-2-oxo-4-phenyl-4H-pyran-3-yl]benzamide?
N-[(3S,4R)-3-benzyl-6-(4-fluorophenyl)-2-oxo-4-phenyl-4H-pyran-3-yl]benzamide has a molecular weight of 477.54 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-benzyl-6-(4-fluorophenyl)-2-oxo-4-phenyl-4H-pyran-3-yl]benzamide is sourced from PubChem (CID 135005700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).