2-[4-[[2-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid

C32H27F3N2O2S — CID 25227245

About 2-[4-[[2-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid

2-[4-[[2-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid (PubChem CID 25227245) has the molecular formula C32H27F3N2O2S and a molecular weight of 560.64 g/mol. Its IUPAC name is 2-[4-[[2-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid
• PubChem CID: 25227245
• Molecular Formula: C32H27F3N2O2S
• Molecular Weight: 560.64 g/mol
• Exact Mass: 560.17
• IUPAC Name: 2-[4-[[2-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid
• SMILES: Cc1cc(NCc2ccsc2-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c(C)cc1CC(=O)O
• InChI: InChI=1S/C32H27F3N2O2S/c1-19-14-27(20(2)13-23(19)16-28(38)39)36-17-22-11-12-40-31(22)29-24(15-21-7-4-3-5-8-21)18-37-30-25(29)9-6-10-26(30)32(33,34)35/h3-14,18,36H,15-17H2,1-2H3,(H,38,39)
• InChIKey: GPNKUIXXDQUQLM-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.64
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid?

The IUPAC name of 2-[4-[[2-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid (CID 25227245) is 2-[4-[[2-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid.

What is the SMILES notation for 2-[4-[[2-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid?

The canonical SMILES for 2-[4-[[2-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid is Cc1cc(NCc2ccsc2-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c(C)cc1CC(=O)O.

What is the InChIKey of 2-[4-[[2-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid?

The InChIKey is GPNKUIXXDQUQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N2O2S/c1-19-14-27(20(2)13-23(19)16-28(38)39)36-17-22-11-12-40-31(22)29-24(15-21-7-4-3-5-8-21)18-37-30-25(29)9-6-10-26(30)32(33,34)35/h3-14,18,36H,15-17H2,1-2H3,(H,38,39).

What are the key properties of 2-[4-[[2-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid?

2-[4-[[2-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid has a molecular weight of 560.64 g/mol, XLogP of 8.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid is sourced from PubChem (CID 25227245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).