phenyl (2R,3R)-3-[4-fluoro-2-(trifluoromethyl)benzoyl]oxy-4-oxo-2-phenyl-2,3-dihydropyridine-1-carboxylate

C26H17F4NO5 — CID 72713281

IUPACphenyl (2R,3R)-3-[4-fluoro-2-(trifluoromethyl)benzoyl]oxy-4-oxo-2-phenyl-2,3-dihydropyridine-1-carboxylate
SMILESO=C(O[C@H]1C(=O)C=CN(C(=O)Oc2ccccc2)[C@@H]1c1ccccc1)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C26H17F4NO5/c27-17-11-12-19(20(15-17)26(28,29)30)24(33)36-23-21(32)13-14-31(22(23)16-7-3-1-4-8-16)25(34)35-18-9-5-2-6-10-18/h1-15,22-23H/t22-,23+/m1/s1
InChIKeyXWDZNUXAYBZBCF-PKTZIBPZSA-N
MW499.42 g/mol
LogP5.71
Rot. Bonds4

About phenyl (2R,3R)-3-[4-fluoro-2-(trifluoromethyl)benzoyl]oxy-4-oxo-2-phenyl-2,3-dihydropyridine-1-carboxylate

phenyl (2R,3R)-3-[4-fluoro-2-(trifluoromethyl)benzoyl]oxy-4-oxo-2-phenyl-2,3-dihydropyridine-1-carboxylate (PubChem CID 72713281) has the molecular formula C26H17F4NO5 and a molecular weight of 499.42 g/mol. Its IUPAC name is phenyl (2R,3R)-3-[4-fluoro-2-(trifluoromethyl)benzoyl]oxy-4-oxo-2-phenyl-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Namephenyl (2R,3R)-3-[4-fluoro-2-(trifluoromethyl)benzoyl]oxy-4-oxo-2-phenyl-2,3-dihydropyridine-1-carboxylate
PubChem CID72713281
Molecular FormulaC26H17F4NO5
Molecular Weight499.42 g/mol
Exact Mass499.10
IUPAC Namephenyl (2R,3R)-3-[4-fluoro-2-(trifluoromethyl)benzoyl]oxy-4-oxo-2-phenyl-2,3-dihydropyridine-1-carboxylate
SMILESO=C(O[C@H]1C(=O)C=CN(C(=O)Oc2ccccc2)[C@@H]1c1ccccc1)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C26H17F4NO5/c27-17-11-12-19(20(15-17)26(28,29)30)24(33)36-23-21(32)13-14-31(22(23)16-7-3-1-4-8-16)25(34)35-18-9-5-2-6-10-18/h1-15,22-23H/t22-,23+/m1/s1
InChIKeyXWDZNUXAYBZBCF-PKTZIBPZSA-N
XLogP5.71
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.42
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenyl (2R,3R)-3-[4-fluoro-2-(trifluoromethyl)benzoyl]oxy-4-oxo-2-phenyl-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of phenyl (2R,3R)-3-[4-fluoro-2-(trifluoromethyl)benzoyl]oxy-4-oxo-2-phenyl-2,3-dihydropyridine-1-carboxylate (CID 72713281) is phenyl (2R,3R)-3-[4-fluoro-2-(trifluoromethyl)benzoyl]oxy-4-oxo-2-phenyl-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for phenyl (2R,3R)-3-[4-fluoro-2-(trifluoromethyl)benzoyl]oxy-4-oxo-2-phenyl-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for phenyl (2R,3R)-3-[4-fluoro-2-(trifluoromethyl)benzoyl]oxy-4-oxo-2-phenyl-2,3-dihydropyridine-1-carboxylate is O=C(O[C@H]1C(=O)C=CN(C(=O)Oc2ccccc2)[C@@H]1c1ccccc1)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of phenyl (2R,3R)-3-[4-fluoro-2-(trifluoromethyl)benzoyl]oxy-4-oxo-2-phenyl-2,3-dihydropyridine-1-carboxylate?
The InChIKey is XWDZNUXAYBZBCF-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H17F4NO5/c27-17-11-12-19(20(15-17)26(28,29)30)24(33)36-23-21(32)13-14-31(22(23)16-7-3-1-4-8-16)25(34)35-18-9-5-2-6-10-18/h1-15,22-23H/t22-,23+/m1/s1.
What are the key properties of phenyl (2R,3R)-3-[4-fluoro-2-(trifluoromethyl)benzoyl]oxy-4-oxo-2-phenyl-2,3-dihydropyridine-1-carboxylate?
phenyl (2R,3R)-3-[4-fluoro-2-(trifluoromethyl)benzoyl]oxy-4-oxo-2-phenyl-2,3-dihydropyridine-1-carboxylate has a molecular weight of 499.42 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2R,3R)-3-[4-fluoro-2-(trifluoromethyl)benzoyl]oxy-4-oxo-2-phenyl-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 72713281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).