2,5-dimethyl-4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid

C27H23F3N2O2 — CID 25226882

IUPAC2,5-dimethyl-4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid
SMILESCc1cc(C(=O)O)c(C)cc1NCc1cccc(-c2c(C)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C27H23F3N2O2/c1-15-11-23(16(2)10-21(15)26(33)34)31-14-18-6-4-7-19(12-18)24-17(3)13-32-25-20(24)8-5-9-22(25)27(28,29)30/h4-13,31H,14H2,1-3H3,(H,33,34)
InChIKeySYLXNJBYOSJKIW-UHFFFAOYSA-N
MW464.49 g/mol
LogP7.16
Rot. Bonds5

About 2,5-dimethyl-4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid

2,5-dimethyl-4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid (PubChem CID 25226882) has the molecular formula C27H23F3N2O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is 2,5-dimethyl-4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2,5-dimethyl-4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid
PubChem CID25226882
Molecular FormulaC27H23F3N2O2
Molecular Weight464.49 g/mol
Exact Mass464.17
IUPAC Name2,5-dimethyl-4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid
SMILESCc1cc(C(=O)O)c(C)cc1NCc1cccc(-c2c(C)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C27H23F3N2O2/c1-15-11-23(16(2)10-21(15)26(33)34)31-14-18-6-4-7-19(12-18)24-17(3)13-32-25-20(24)8-5-9-22(25)27(28,29)30/h4-13,31H,14H2,1-3H3,(H,33,34)
InChIKeySYLXNJBYOSJKIW-UHFFFAOYSA-N
XLogP7.16
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,5-dimethyl-4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid?
The IUPAC name of 2,5-dimethyl-4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid (CID 25226882) is 2,5-dimethyl-4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 2,5-dimethyl-4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid?
The canonical SMILES for 2,5-dimethyl-4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid is Cc1cc(C(=O)O)c(C)cc1NCc1cccc(-c2c(C)cnc3c(C(F)(F)F)cccc23)c1.
What is the InChIKey of 2,5-dimethyl-4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid?
The InChIKey is SYLXNJBYOSJKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O2/c1-15-11-23(16(2)10-21(15)26(33)34)31-14-18-6-4-7-19(12-18)24-17(3)13-32-25-20(24)8-5-9-22(25)27(28,29)30/h4-13,31H,14H2,1-3H3,(H,33,34).
What are the key properties of 2,5-dimethyl-4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid?
2,5-dimethyl-4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid has a molecular weight of 464.49 g/mol, XLogP of 7.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 25226882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).