N-(4-methylphenyl)-4-phenyl-8-(trifluoromethyl)quinoline-3-carboxamide;4-phenyl-8-(trifluoromethyl)quinoline-3-carboxylic acid

C41H27F6N3O3 — CID 158027855

IUPACN-(4-methylphenyl)-4-phenyl-8-(trifluoromethyl)quinoline-3-carboxamide;4-phenyl-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCc1ccc(NC(=O)c2cnc3c(C(F)(F)F)cccc3c2-c2ccccc2)cc1.O=C(O)c1cnc2c(C(F)(F)F)cccc2c1-c1ccccc1
InChIInChI=1S/C24H17F3N2O.C17H10F3NO2/c1-15-10-12-17(13-11-15)29-23(30)19-14-28-22-18(8-5-9-20(22)24(25,26)27)21(19)16-6-3-2-4-7-16;18-17(19,20)13-8-4-7-11-14(10-5-2-1-3-6-10)12(16(22)23)9-21-15(11)13/h2-14H,1H3,(H,29,30);1-9H,(H,22,23)
InChIKeyFGUVCHSQXCGNGW-UHFFFAOYSA-N
MW723.67 g/mol
LogP11.10
Rot. Bonds5

About N-(4-methylphenyl)-4-phenyl-8-(trifluoromethyl)quinoline-3-carboxamide;4-phenyl-8-(trifluoromethyl)quinoline-3-carboxylic acid

N-(4-methylphenyl)-4-phenyl-8-(trifluoromethyl)quinoline-3-carboxamide;4-phenyl-8-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 158027855) has the molecular formula C41H27F6N3O3 and a molecular weight of 723.67 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-phenyl-8-(trifluoromethyl)quinoline-3-carboxamide;4-phenyl-8-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-phenyl-8-(trifluoromethyl)quinoline-3-carboxamide;4-phenyl-8-(trifluoromethyl)quinoline-3-carboxylic acid
PubChem CID158027855
Molecular FormulaC41H27F6N3O3
Molecular Weight723.67 g/mol
Exact Mass723.20
IUPAC NameN-(4-methylphenyl)-4-phenyl-8-(trifluoromethyl)quinoline-3-carboxamide;4-phenyl-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCc1ccc(NC(=O)c2cnc3c(C(F)(F)F)cccc3c2-c2ccccc2)cc1.O=C(O)c1cnc2c(C(F)(F)F)cccc2c1-c1ccccc1
InChIInChI=1S/C24H17F3N2O.C17H10F3NO2/c1-15-10-12-17(13-11-15)29-23(30)19-14-28-22-18(8-5-9-20(22)24(25,26)27)21(19)16-6-3-2-4-7-16;18-17(19,20)13-8-4-7-11-14(10-5-2-1-3-6-10)12(16(22)23)9-21-15(11)13/h2-14H,1H3,(H,29,30);1-9H,(H,22,23)
InChIKeyFGUVCHSQXCGNGW-UHFFFAOYSA-N
XLogP11.10
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.67
LogP ≤ 511.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-{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
2-{4-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Phenyl}Propanoic Acid
CID 23648481
2-{4-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Phenyl}-2-Methylpropanoic Acid
CID 23648482
4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid
CID 53494803
AMPD2 Inhibitor
CID 91970656
3-Butyryl-4-(2-methylphenylamino)-8-hydroxymethylquinoline
CID 10427010
5-(3-(3-Benzyl-8-(trifluoromethyl)quinolin-4-yl)benzylamino)-1-naphthoic acid
CID 25225010

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-phenyl-8-(trifluoromethyl)quinoline-3-carboxamide;4-phenyl-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The IUPAC name of N-(4-methylphenyl)-4-phenyl-8-(trifluoromethyl)quinoline-3-carboxamide;4-phenyl-8-(trifluoromethyl)quinoline-3-carboxylic acid (CID 158027855) is N-(4-methylphenyl)-4-phenyl-8-(trifluoromethyl)quinoline-3-carboxamide;4-phenyl-8-(trifluoromethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for N-(4-methylphenyl)-4-phenyl-8-(trifluoromethyl)quinoline-3-carboxamide;4-phenyl-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The canonical SMILES for N-(4-methylphenyl)-4-phenyl-8-(trifluoromethyl)quinoline-3-carboxamide;4-phenyl-8-(trifluoromethyl)quinoline-3-carboxylic acid is Cc1ccc(NC(=O)c2cnc3c(C(F)(F)F)cccc3c2-c2ccccc2)cc1.O=C(O)c1cnc2c(C(F)(F)F)cccc2c1-c1ccccc1.
What is the InChIKey of N-(4-methylphenyl)-4-phenyl-8-(trifluoromethyl)quinoline-3-carboxamide;4-phenyl-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The InChIKey is FGUVCHSQXCGNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O.C17H10F3NO2/c1-15-10-12-17(13-11-15)29-23(30)19-14-28-22-18(8-5-9-20(22)24(25,26)27)21(19)16-6-3-2-4-7-16;18-17(19,20)13-8-4-7-11-14(10-5-2-1-3-6-10)12(16(22)23)9-21-15(11)13/h2-14H,1H3,(H,29,30);1-9H,(H,22,23).
What are the key properties of N-(4-methylphenyl)-4-phenyl-8-(trifluoromethyl)quinoline-3-carboxamide;4-phenyl-8-(trifluoromethyl)quinoline-3-carboxylic acid?
N-(4-methylphenyl)-4-phenyl-8-(trifluoromethyl)quinoline-3-carboxamide;4-phenyl-8-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 723.67 g/mol, XLogP of 11.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-phenyl-8-(trifluoromethyl)quinoline-3-carboxamide;4-phenyl-8-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 158027855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).