4-[2-[(4R)-4-[(3R)-4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid

C24H22F5NO5 — CID 68908462

IUPAC4-[2-[(4R)-4-[(3R)-4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2C(=O)OCC[C@@H]2C=C[C@@H](O)C(F)(F)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H22F5NO5/c25-23(26,17-2-1-3-18(14-17)24(27,28)29)20(31)9-8-19-11-13-35-22(34)30(19)12-10-15-4-6-16(7-5-15)21(32)33/h1-9,14,19-20,31H,10-13H2,(H,32,33)/t19-,20+/m0/s1
InChIKeyQDOPBWXSALPZJW-VQTJNVASSA-N
MW499.43 g/mol
LogP4.87
Rot. Bonds8

About 4-[2-[(4R)-4-[(3R)-4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid

4-[2-[(4R)-4-[(3R)-4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid (PubChem CID 68908462) has the molecular formula C24H22F5NO5 and a molecular weight of 499.43 g/mol. Its IUPAC name is 4-[2-[(4R)-4-[(3R)-4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(4R)-4-[(3R)-4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid
PubChem CID68908462
Molecular FormulaC24H22F5NO5
Molecular Weight499.43 g/mol
Exact Mass499.14
IUPAC Name4-[2-[(4R)-4-[(3R)-4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2C(=O)OCC[C@@H]2C=C[C@@H](O)C(F)(F)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H22F5NO5/c25-23(26,17-2-1-3-18(14-17)24(27,28)29)20(31)9-8-19-11-13-35-22(34)30(19)12-10-15-4-6-16(7-5-15)21(32)33/h1-9,14,19-20,31H,10-13H2,(H,32,33)/t19-,20+/m0/s1
InChIKeyQDOPBWXSALPZJW-VQTJNVASSA-N
XLogP4.87
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.43
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[2-[(4R)-4-[(3R)-4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(4R)-4-[(3R)-4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid (CID 68908462) is 4-[2-[(4R)-4-[(3R)-4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(4R)-4-[(3R)-4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(4R)-4-[(3R)-4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCN2C(=O)OCC[C@@H]2C=C[C@@H](O)C(F)(F)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[2-[(4R)-4-[(3R)-4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid?
The InChIKey is QDOPBWXSALPZJW-VQTJNVASSA-N. The full InChI is InChI=1S/C24H22F5NO5/c25-23(26,17-2-1-3-18(14-17)24(27,28)29)20(31)9-8-19-11-13-35-22(34)30(19)12-10-15-4-6-16(7-5-15)21(32)33/h1-9,14,19-20,31H,10-13H2,(H,32,33)/t19-,20+/m0/s1.
What are the key properties of 4-[2-[(4R)-4-[(3R)-4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid?
4-[2-[(4R)-4-[(3R)-4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid has a molecular weight of 499.43 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4R)-4-[(3R)-4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid is sourced from PubChem (CID 68908462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).