2-[6-fluoro-2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid

C28H26F4N4O2 — CID 58824109

About 2-[6-fluoro-2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid

2-[6-fluoro-2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (PubChem CID 58824109) has the molecular formula C28H26F4N4O2 and a molecular weight of 526.53 g/mol. Its IUPAC name is 2-[6-fluoro-2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-fluoro-2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
• PubChem CID: 58824109
• Molecular Formula: C28H26F4N4O2
• Molecular Weight: 526.53 g/mol
• Exact Mass: 526.20
• IUPAC Name: 2-[6-fluoro-2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
• SMILES: Cc1cccc(N2CCN(C3=Nc4ccc(F)cc4C(CC(=O)O)N3c3cccc(C(F)(F)F)c3)CC2)c1
• InChI: InChI=1S/C28H26F4N4O2/c1-18-4-2-6-21(14-18)34-10-12-35(13-11-34)27-33-24-9-8-20(29)16-23(24)25(17-26(37)38)36(27)22-7-3-5-19(15-22)28(30,31)32/h2-9,14-16,25H,10-13,17H2,1H3,(H,37,38)
• InChIKey: KJBCLHCZMFZHMN-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 59.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.53
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?

The IUPAC name of 2-[6-fluoro-2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (CID 58824109) is 2-[6-fluoro-2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.

What is the SMILES notation for 2-[6-fluoro-2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?

The canonical SMILES for 2-[6-fluoro-2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is Cc1cccc(N2CCN(C3=Nc4ccc(F)cc4C(CC(=O)O)N3c3cccc(C(F)(F)F)c3)CC2)c1.

What is the InChIKey of 2-[6-fluoro-2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?

The InChIKey is KJBCLHCZMFZHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N4O2/c1-18-4-2-6-21(14-18)34-10-12-35(13-11-34)27-33-24-9-8-20(29)16-23(24)25(17-26(37)38)36(27)22-7-3-5-19(15-22)28(30,31)32/h2-9,14-16,25H,10-13,17H2,1H3,(H,37,38).

What are the key properties of 2-[6-fluoro-2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?

2-[6-fluoro-2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid has a molecular weight of 526.53 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-fluoro-2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is sourced from PubChem (CID 58824109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).