2-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-3-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid

C28H24F6N4O2S — CID 58824056

About 2-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-3-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid

2-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-3-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (PubChem CID 58824056) has the molecular formula C28H24F6N4O2S and a molecular weight of 594.58 g/mol. Its IUPAC name is 2-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-3-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-3-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
• PubChem CID: 58824056
• Molecular Formula: C28H24F6N4O2S
• Molecular Weight: 594.58 g/mol
• Exact Mass: 594.15
• IUPAC Name: 2-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-3-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
• SMILES: CSc1ccc(C(F)(F)F)cc1N1C(N2CCN(c3ccc(F)c(F)c3)CC2)=Nc2c(F)cccc2C1CC(=O)O
• InChI: InChI=1S/C28H24F6N4O2S/c1-41-24-8-5-16(28(32,33)34)13-23(24)38-22(15-25(39)40)18-3-2-4-20(30)26(18)35-27(38)37-11-9-36(10-12-37)17-6-7-19(29)21(31)14-17/h2-8,13-14,22H,9-12,15H2,1H3,(H,39,40)
• InChIKey: LJUQYLZHMILXOR-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 59.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.58
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-3-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?

The IUPAC name of 2-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-3-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (CID 58824056) is 2-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-3-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.

What is the SMILES notation for 2-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-3-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?

The canonical SMILES for 2-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-3-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is CSc1ccc(C(F)(F)F)cc1N1C(N2CCN(c3ccc(F)c(F)c3)CC2)=Nc2c(F)cccc2C1CC(=O)O.

What is the InChIKey of 2-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-3-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?

The InChIKey is LJUQYLZHMILXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N4O2S/c1-41-24-8-5-16(28(32,33)34)13-23(24)38-22(15-25(39)40)18-3-2-4-20(30)26(18)35-27(38)37-11-9-36(10-12-37)17-6-7-19(29)21(31)14-17/h2-8,13-14,22H,9-12,15H2,1H3,(H,39,40).

What are the key properties of 2-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-3-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?

2-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-3-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid has a molecular weight of 594.58 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-3-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is sourced from PubChem (CID 58824056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).