4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid

C31H21F3N2O3 — CID 23648480

IUPAC4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C31H21F3N2O3/c32-31(33,34)26-11-5-10-24-27(25(18-36-28(24)26)29(37)20-6-2-1-3-7-20)22-8-4-9-23(16-22)35-17-19-12-14-21(15-13-19)30(38)39/h1-16,18,35H,17H2,(H,38,39)
InChIKeyWPUHRYSDQSXTGR-UHFFFAOYSA-N
MW526.51 g/mol
LogP7.46
Rot. Bonds7

About 4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid

4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid (PubChem CID 23648480) has the molecular formula C31H21F3N2O3 and a molecular weight of 526.51 g/mol. Its IUPAC name is 4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid
PubChem CID23648480
Molecular FormulaC31H21F3N2O3
Molecular Weight526.51 g/mol
Exact Mass526.15
IUPAC Name4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C31H21F3N2O3/c32-31(33,34)26-11-5-10-24-27(25(18-36-28(24)26)29(37)20-6-2-1-3-7-20)22-8-4-9-23(16-22)35-17-19-12-14-21(15-13-19)30(38)39/h1-16,18,35H,17H2,(H,38,39)
InChIKeyWPUHRYSDQSXTGR-UHFFFAOYSA-N
XLogP7.46
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid with MolForge

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid?
The IUPAC name of 4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid (CID 23648480) is 4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid is O=C(O)c1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of 4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid?
The InChIKey is WPUHRYSDQSXTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F3N2O3/c32-31(33,34)26-11-5-10-24-27(25(18-36-28(24)26)29(37)20-6-2-1-3-7-20)22-8-4-9-23(16-22)35-17-19-12-14-21(15-13-19)30(38)39/h1-16,18,35H,17H2,(H,38,39).
What are the key properties of 4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid?
4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid has a molecular weight of 526.51 g/mol, XLogP of 7.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]benzoic acid is sourced from PubChem (CID 23648480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).