3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]propanoic acid

C25H18F6N2O6S — CID 146297742

About 3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]propanoic acid

3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]propanoic acid (PubChem CID 146297742) has the molecular formula C25H18F6N2O6S and a molecular weight of 588.48 g/mol. Its IUPAC name is 3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]propanoic acid
• PubChem CID: 146297742
• Molecular Formula: C25H18F6N2O6S
• Molecular Weight: 588.48 g/mol
• Exact Mass: 588.08
• IUPAC Name: 3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]propanoic acid
• SMILES: O=C(O)CCN1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc2C1=O
• InChI: InChI=1S/C25H18F6N2O6S/c26-17-8-15(9-18(12-17)39-24(27)28)14-4-5-20-21(10-14)33(13-32(23(20)36)7-6-22(34)35)40(37,38)19-3-1-2-16(11-19)25(29,30)31/h1-5,8-12,24H,6-7,13H2,(H,34,35)
• InChIKey: BXOSCIPOLJNLJL-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.48
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]propanoic acid?

The IUPAC name of 3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]propanoic acid (CID 146297742) is 3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]propanoic acid.

What is the SMILES notation for 3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]propanoic acid?

The canonical SMILES for 3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]propanoic acid is O=C(O)CCN1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc2C1=O.

What is the InChIKey of 3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]propanoic acid?

The InChIKey is BXOSCIPOLJNLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N2O6S/c26-17-8-15(9-18(12-17)39-24(27)28)14-4-5-20-21(10-14)33(13-32(23(20)36)7-6-22(34)35)40(37,38)19-3-1-2-16(11-19)25(29,30)31/h1-5,8-12,24H,6-7,13H2,(H,34,35).

What are the key properties of 3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]propanoic acid?

3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]propanoic acid has a molecular weight of 588.48 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]propanoic acid is sourced from PubChem (CID 146297742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).