propan-2-yl 5-[3-[(4R)-4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate

C26H28F5NO5S — CID 69192939

About propan-2-yl 5-[3-[(4R)-4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate

propan-2-yl 5-[3-[(4R)-4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate (PubChem CID 69192939) has the molecular formula C26H28F5NO5S and a molecular weight of 561.57 g/mol. Its IUPAC name is propan-2-yl 5-[3-[(4R)-4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-[3-[(4R)-4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate
• PubChem CID: 69192939
• Molecular Formula: C26H28F5NO5S
• Molecular Weight: 561.57 g/mol
• Exact Mass: 561.16
• IUPAC Name: propan-2-yl 5-[3-[(4R)-4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate
• SMILES: CC(C)OC(=O)c1ccc(CCCN2C(=O)OCC[C@@H]2C=CC(O)C(F)(F)c2cccc(C(F)(F)F)c2)s1
• InChI: InChI=1S/C26H28F5NO5S/c1-16(2)37-23(34)21-10-9-20(38-21)7-4-13-32-19(12-14-36-24(32)35)8-11-22(33)25(27,28)17-5-3-6-18(15-17)26(29,30)31/h3,5-6,8-11,15-16,19,22,33H,4,7,12-14H2,1-2H3/t19-,22?/m0/s1
• InChIKey: WHPMJBPFSBWDBL-YDNXMHBPSA-N
• XLogP: 6.18
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.57
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[3-[(4R)-4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate?

The IUPAC name of propan-2-yl 5-[3-[(4R)-4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate (CID 69192939) is propan-2-yl 5-[3-[(4R)-4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate.

What is the SMILES notation for propan-2-yl 5-[3-[(4R)-4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate?

The canonical SMILES for propan-2-yl 5-[3-[(4R)-4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate is CC(C)OC(=O)c1ccc(CCCN2C(=O)OCC[C@@H]2C=CC(O)C(F)(F)c2cccc(C(F)(F)F)c2)s1.

What is the InChIKey of propan-2-yl 5-[3-[(4R)-4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate?

The InChIKey is WHPMJBPFSBWDBL-YDNXMHBPSA-N. The full InChI is InChI=1S/C26H28F5NO5S/c1-16(2)37-23(34)21-10-9-20(38-21)7-4-13-32-19(12-14-36-24(32)35)8-11-22(33)25(27,28)17-5-3-6-18(15-17)26(29,30)31/h3,5-6,8-11,15-16,19,22,33H,4,7,12-14H2,1-2H3/t19-,22?/m0/s1.

What are the key properties of propan-2-yl 5-[3-[(4R)-4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate?

propan-2-yl 5-[3-[(4R)-4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate has a molecular weight of 561.57 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-[3-[(4R)-4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 69192939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).