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

C32H27F3N2O2S — CID 25225378

IUPAC2-[4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid
SMILESCc1cc(NCc2cscc2-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c(C)cc1CC(=O)O
InChIInChI=1S/C32H27F3N2O2S/c1-19-12-28(20(2)11-22(19)14-29(38)39)36-16-24-17-40-18-26(24)30-23(13-21-7-4-3-5-8-21)15-37-31-25(30)9-6-10-27(31)32(33,34)35/h3-12,15,17-18,36H,13-14,16H2,1-2H3,(H,38,39)
InChIKeyUHIPODKGDYPSHG-UHFFFAOYSA-N
MW560.64 g/mol
LogP8.43
Rot. Bonds8

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

2-[4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid (PubChem CID 25225378) has the molecular formula C32H27F3N2O2S and a molecular weight of 560.64 g/mol. Its IUPAC name is 2-[4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid
PubChem CID25225378
Molecular FormulaC32H27F3N2O2S
Molecular Weight560.64 g/mol
Exact Mass560.17
IUPAC Name2-[4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid
SMILESCc1cc(NCc2cscc2-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c(C)cc1CC(=O)O
InChIInChI=1S/C32H27F3N2O2S/c1-19-12-28(20(2)11-22(19)14-29(38)39)36-16-24-17-40-18-26(24)30-23(13-21-7-4-3-5-8-21)15-37-31-25(30)9-6-10-27(31)32(33,34)35/h3-12,15,17-18,36H,13-14,16H2,1-2H3,(H,38,39)
InChIKeyUHIPODKGDYPSHG-UHFFFAOYSA-N
XLogP8.43
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid?
The IUPAC name of 2-[4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid (CID 25225378) is 2-[4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid is Cc1cc(NCc2cscc2-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c(C)cc1CC(=O)O.
What is the InChIKey of 2-[4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid?
The InChIKey is UHIPODKGDYPSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N2O2S/c1-19-12-28(20(2)11-22(19)14-29(38)39)36-16-24-17-40-18-26(24)30-23(13-21-7-4-3-5-8-21)15-37-31-25(30)9-6-10-27(31)32(33,34)35/h3-12,15,17-18,36H,13-14,16H2,1-2H3,(H,38,39).
What are the key properties of 2-[4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid?
2-[4-[[4-[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-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]thiophen-3-yl]methylamino]-2,5-dimethylphenyl]acetic acid is sourced from PubChem (CID 25225378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).