2-fluoro-6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid

C25H18F4N2O2 — CID 68979150

IUPAC2-fluoro-6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(CNc2cccc(F)c2C(=O)O)c1
InChIInChI=1S/C25H18F4N2O2/c1-14-12-31-23-17(7-3-8-18(23)25(27,28)29)21(14)16-6-2-5-15(11-16)13-30-20-10-4-9-19(26)22(20)24(32)33/h2-12,30H,13H2,1H3,(H,32,33)
InChIKeyOTEJUUHQZQFTJA-UHFFFAOYSA-N
MW454.42 g/mol
LogP6.68
Rot. Bonds5

About 2-fluoro-6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid

2-fluoro-6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid (PubChem CID 68979150) has the molecular formula C25H18F4N2O2 and a molecular weight of 454.42 g/mol. Its IUPAC name is 2-fluoro-6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid
PubChem CID68979150
Molecular FormulaC25H18F4N2O2
Molecular Weight454.42 g/mol
Exact Mass454.13
IUPAC Name2-fluoro-6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(CNc2cccc(F)c2C(=O)O)c1
InChIInChI=1S/C25H18F4N2O2/c1-14-12-31-23-17(7-3-8-18(23)25(27,28)29)21(14)16-6-2-5-15(11-16)13-30-20-10-4-9-19(26)22(20)24(32)33/h2-12,30H,13H2,1H3,(H,32,33)
InChIKeyOTEJUUHQZQFTJA-UHFFFAOYSA-N
XLogP6.68
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.42
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid with MolForge

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Related Compounds

Floctafenine
CID 3360
Pf-05105679
CID 60195662
4-(5,6-Dihydro-5,5-dimethyl-8-(quinolin-3-yl)naphthalen-2-carboxamido)benzoic acid
CID 445091
8-Quinolinecarboxylic acid
CID 66582
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-{3-[4-(Pyridin-2-yl)phenyl]propanamido}benzoic acid
CID 11566404
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
2-{4-[({3-[3-Methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}acetic acid
CID 23648467

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid?
The IUPAC name of 2-fluoro-6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid (CID 68979150) is 2-fluoro-6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid?
The canonical SMILES for 2-fluoro-6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(CNc2cccc(F)c2C(=O)O)c1.
What is the InChIKey of 2-fluoro-6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid?
The InChIKey is OTEJUUHQZQFTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N2O2/c1-14-12-31-23-17(7-3-8-18(23)25(27,28)29)21(14)16-6-2-5-15(11-16)13-30-20-10-4-9-19(26)22(20)24(32)33/h2-12,30H,13H2,1H3,(H,32,33).
What are the key properties of 2-fluoro-6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid?
2-fluoro-6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid has a molecular weight of 454.42 g/mol, XLogP of 6.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 68979150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).