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

C26H21F3N2O2 — CID 23648467

IUPAC2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C26H21F3N2O2/c1-16-14-31-25-21(6-3-7-22(25)26(27,28)29)24(16)19-4-2-5-20(13-19)30-15-18-10-8-17(9-11-18)12-23(32)33/h2-11,13-14,30H,12,15H2,1H3,(H,32,33)
InChIKeyOEDBWXLEGYGITE-UHFFFAOYSA-N
MW450.46 g/mol
LogP6.47
Rot. Bonds6

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

2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid (PubChem CID 23648467) has the molecular formula C26H21F3N2O2 and a molecular weight of 450.46 g/mol. Its IUPAC name is 2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid
PubChem CID23648467
Molecular FormulaC26H21F3N2O2
Molecular Weight450.46 g/mol
Exact Mass450.16
IUPAC Name2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C26H21F3N2O2/c1-16-14-31-25-21(6-3-7-22(25)26(27,28)29)24(16)19-4-2-5-20(13-19)30-15-18-10-8-17(9-11-18)12-23(32)33/h2-11,13-14,30H,12,15H2,1H3,(H,32,33)
InChIKeyOEDBWXLEGYGITE-UHFFFAOYSA-N
XLogP6.47
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid with MolForge

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Related Compounds

Lcq908
CID 53387035
2-{4-[({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}-2,2-difluoroacetic acid
CID 11169139
{4-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Phenyl}Acetic Acid
CID 11191949
2-{4-[({3-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}acetic acid
CID 16090330
2-{4-[({3-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}methyl)amino]phenyl}acetic acid
CID 16090331
(4-{[{3-[3-Benzyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}(Methyl)Amino]Methyl}Phenyl)Acetic Acid
CID 16090332
[4-({[3-(3-Benzyl-8-Methylquinolin-4-yl)Phenyl]Amino}Methyl)Phenyl]Acetic Acid
CID 16739344
{4-[({3-[3-Phenyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Phenyl} Acetic Acid
CID 23648468
2-(4-{[(3-{3-[Hydroxy(phenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl}phenyl)amino]methyl}phenyl)acetic acid
CID 23648469
2-{4-[({3-[3-Cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}acetic acid
CID 23648470
2-[4-({[3-(3-Benzoyl-8-methylquinolin-4-yl)phenyl]amino}methyl)phenyl]acetic acid
CID 23648472
2-[4-({[3-(3-Benzoyl-8-fluoroquinolin-4-yl)phenyl]amino}methyl)phenyl]acetic acid
CID 23648473

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid (CID 23648467) is 2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(CC(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid?
The InChIKey is OEDBWXLEGYGITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O2/c1-16-14-31-25-21(6-3-7-22(25)26(27,28)29)24(16)19-4-2-5-20(13-19)30-15-18-10-8-17(9-11-18)12-23(32)33/h2-11,13-14,30H,12,15H2,1H3,(H,32,33).
What are the key properties of 2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid?
2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid has a molecular weight of 450.46 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid is sourced from PubChem (CID 23648467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).