2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]-N-methylanilino]methyl]phenyl]acetic acid

C33H25F3N2O3 — CID 66914197

About 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]-N-methylanilino]methyl]phenyl]acetic acid

2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]-N-methylanilino]methyl]phenyl]acetic acid (PubChem CID 66914197) has the molecular formula C33H25F3N2O3 and a molecular weight of 554.57 g/mol. Its IUPAC name is 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]-N-methylanilino]methyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]-N-methylanilino]methyl]phenyl]acetic acid
• PubChem CID: 66914197
• Molecular Formula: C33H25F3N2O3
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.18
• IUPAC Name: 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]-N-methylanilino]methyl]phenyl]acetic acid
• SMILES: CN(Cc1ccc(CC(=O)O)cc1)c1cccc(-c2c(C(=O)c3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
• InChI: InChI=1S/C33H25F3N2O3/c1-38(20-22-15-13-21(14-16-22)17-29(39)40)25-10-5-9-24(18-25)30-26-11-6-12-28(33(34,35)36)31(26)37-19-27(30)32(41)23-7-3-2-4-8-23/h2-16,18-19H,17,20H2,1H3,(H,39,40)
• InChIKey: QPRISZDMVBVWDV-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]-N-methylanilino]methyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]-N-methylanilino]methyl]phenyl]acetic acid (CID 66914197) is 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]-N-methylanilino]methyl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]-N-methylanilino]methyl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]-N-methylanilino]methyl]phenyl]acetic acid is CN(Cc1ccc(CC(=O)O)cc1)c1cccc(-c2c(C(=O)c3ccccc3)cnc3c(C(F)(F)F)cccc23)c1.

What is the InChIKey of 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]-N-methylanilino]methyl]phenyl]acetic acid?

The InChIKey is QPRISZDMVBVWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3N2O3/c1-38(20-22-15-13-21(14-16-22)17-29(39)40)25-10-5-9-24(18-25)30-26-11-6-12-28(33(34,35)36)31(26)37-19-27(30)32(41)23-7-3-2-4-8-23/h2-16,18-19H,17,20H2,1H3,(H,39,40).

What are the key properties of 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]-N-methylanilino]methyl]phenyl]acetic acid?

2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]-N-methylanilino]methyl]phenyl]acetic acid has a molecular weight of 554.57 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]-N-methylanilino]methyl]phenyl]acetic acid is sourced from PubChem (CID 66914197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).