2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-6-chlorobenzoic acid

C31H22ClF3N2O2 — CID 68980685

IUPAC2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-6-chlorobenzoic acid
SMILESO=C(O)c1c(Cl)cccc1NCc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C31H22ClF3N2O2/c32-25-13-6-14-26(28(25)30(38)39)36-17-20-9-4-10-21(16-20)27-22(15-19-7-2-1-3-8-19)18-37-29-23(27)11-5-12-24(29)31(33,34)35/h1-14,16,18,36H,15,17H2,(H,38,39)
InChIKeyUPRLHROOIVDAAU-UHFFFAOYSA-N
MW546.98 g/mol
LogP8.48
Rot. Bonds7

About 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-6-chlorobenzoic acid

2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-6-chlorobenzoic acid (PubChem CID 68980685) has the molecular formula C31H22ClF3N2O2 and a molecular weight of 546.98 g/mol. Its IUPAC name is 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-6-chlorobenzoic acid.

Molecular Properties

Compound Name2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-6-chlorobenzoic acid
PubChem CID68980685
Molecular FormulaC31H22ClF3N2O2
Molecular Weight546.98 g/mol
Exact Mass546.13
IUPAC Name2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-6-chlorobenzoic acid
SMILESO=C(O)c1c(Cl)cccc1NCc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C31H22ClF3N2O2/c32-25-13-6-14-26(28(25)30(38)39)36-17-20-9-4-10-21(16-20)27-22(15-19-7-2-1-3-8-19)18-37-29-23(27)11-5-12-24(29)31(33,34)35/h1-14,16,18,36H,15,17H2,(H,38,39)
InChIKeyUPRLHROOIVDAAU-UHFFFAOYSA-N
XLogP8.48
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.98
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-6-chlorobenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

Quinclorac
CID 91739
Quinmerac
CID 91749
{4-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Phenyl}Acetic Acid
CID 11191949
[4-({[3-(3-Benzoyl-8-Chloroquinolin-4-yl)Phenyl]Amino}Methyl)Phenyl]Acetic Acid
CID 23648475
2-{3-[({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}acetic acid
CID 23648477
4-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Benzoic Acid
CID 23648480
{4-[({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}methanol
CID 23648487
5-(3-(3-Benzyl-8-(trifluoromethyl)quinolin-4-yl)benzylamino)-1-naphthoic acid
CID 25225010
5-(3-Chlorophenylamino)benzo[c][2,6]naphthyridine-7-carboxylic acid
CID 50941395
Benzoic acid, 2-((8-(trifluoromethyl)-4-quinolinyl)amino)-, 2-(4-(3-chlorophenyl)-1-piperazinyl)ethyl ester
CID 3043262
Floctafenic acid
CID 37541
7-Chloroquinoline-8-carboxylic acid
CID 19026202

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-6-chlorobenzoic acid?
The IUPAC name of 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-6-chlorobenzoic acid (CID 68980685) is 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-6-chlorobenzoic acid.
What is the SMILES notation for 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-6-chlorobenzoic acid?
The canonical SMILES for 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-6-chlorobenzoic acid is O=C(O)c1c(Cl)cccc1NCc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1.
What is the InChIKey of 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-6-chlorobenzoic acid?
The InChIKey is UPRLHROOIVDAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClF3N2O2/c32-25-13-6-14-26(28(25)30(38)39)36-17-20-9-4-10-21(16-20)27-22(15-19-7-2-1-3-8-19)18-37-29-23(27)11-5-12-24(29)31(33,34)35/h1-14,16,18,36H,15,17H2,(H,38,39).
What are the key properties of 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-6-chlorobenzoic acid?
2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-6-chlorobenzoic acid has a molecular weight of 546.98 g/mol, XLogP of 8.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-6-chlorobenzoic acid is sourced from PubChem (CID 68980685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).