4-[2-[(4S)-4-[4,4-difluoro-4-[3-(trifluoromethyl)phenyl]butyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid

C24H24F5NO4 — CID 143400812

About 4-[2-[(4S)-4-[4,4-difluoro-4-[3-(trifluoromethyl)phenyl]butyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid

4-[2-[(4S)-4-[4,4-difluoro-4-[3-(trifluoromethyl)phenyl]butyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid (PubChem CID 143400812) has the molecular formula C24H24F5NO4 and a molecular weight of 485.45 g/mol. Its IUPAC name is 4-[2-[(4S)-4-[4,4-difluoro-4-[3-(trifluoromethyl)phenyl]butyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(4S)-4-[4,4-difluoro-4-[3-(trifluoromethyl)phenyl]butyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid
• PubChem CID: 143400812
• Molecular Formula: C24H24F5NO4
• Molecular Weight: 485.45 g/mol
• Exact Mass: 485.16
• IUPAC Name: 4-[2-[(4S)-4-[4,4-difluoro-4-[3-(trifluoromethyl)phenyl]butyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid
• SMILES: O=C(O)c1ccc(CCN2C(=O)OCC[C@@H]2CCCC(F)(F)c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C24H24F5NO4/c25-23(26,18-3-1-4-19(15-18)24(27,28)29)12-2-5-20-11-14-34-22(33)30(20)13-10-16-6-8-17(9-7-16)21(31)32/h1,3-4,6-9,15,20H,2,5,10-14H2,(H,31,32)/t20-/m0/s1
• InChIKey: SGVUUIJZICXFNI-FQEVSTJZSA-N
• XLogP: 6.12
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.45
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4S)-4-[4,4-difluoro-4-[3-(trifluoromethyl)phenyl]butyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[(4S)-4-[4,4-difluoro-4-[3-(trifluoromethyl)phenyl]butyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid (CID 143400812) is 4-[2-[(4S)-4-[4,4-difluoro-4-[3-(trifluoromethyl)phenyl]butyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[(4S)-4-[4,4-difluoro-4-[3-(trifluoromethyl)phenyl]butyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[(4S)-4-[4,4-difluoro-4-[3-(trifluoromethyl)phenyl]butyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCN2C(=O)OCC[C@@H]2CCCC(F)(F)c2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of 4-[2-[(4S)-4-[4,4-difluoro-4-[3-(trifluoromethyl)phenyl]butyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid?

The InChIKey is SGVUUIJZICXFNI-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24F5NO4/c25-23(26,18-3-1-4-19(15-18)24(27,28)29)12-2-5-20-11-14-34-22(33)30(20)13-10-16-6-8-17(9-7-16)21(31)32/h1,3-4,6-9,15,20H,2,5,10-14H2,(H,31,32)/t20-/m0/s1.

What are the key properties of 4-[2-[(4S)-4-[4,4-difluoro-4-[3-(trifluoromethyl)phenyl]butyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid?

4-[2-[(4S)-4-[4,4-difluoro-4-[3-(trifluoromethyl)phenyl]butyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid has a molecular weight of 485.45 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(4S)-4-[4,4-difluoro-4-[3-(trifluoromethyl)phenyl]butyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid is sourced from PubChem (CID 143400812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).