2-[[6-(3-Methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid

C21H17F3N2O3 — CID 46847896

IUPAC2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCC1=CC(=C(C=C1)NC2=CC(=C(N=C2)C3=CC(=CC=C3)OC)C(F)(F)F)C(=O)O
InChIInChI=1S/C21H17F3N2O3/c1-12-6-7-18(16(8-12)20(27)28)26-14-10-17(21(22,23)24)19(25-11-14)13-4-3-5-15(9-13)29-2/h3-11,26H,1-2H3,(H,27,28)
InChIKeyQQPIDLRKALGERB-UHFFFAOYSA-N
MW402.40 g/mol
LogP5.40
Rot. Bonds5

About 2-[[6-(3-Methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid

2-[[6-(3-Methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid (PubChem CID 46847896) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[6-(3-Methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid
PubChem CID46847896
Molecular FormulaC21H17F3N2O3
Molecular Weight402.40 g/mol
Exact Mass402.12
IUPAC Name2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCC1=CC(=C(C=C1)NC2=CC(=C(N=C2)C3=CC(=CC=C3)OC)C(F)(F)F)C(=O)O
InChIInChI=1S/C21H17F3N2O3/c1-12-6-7-18(16(8-12)20(27)28)26-14-10-17(21(22,23)24)19(25-11-14)13-4-3-5-15(9-13)29-2/h3-11,26H,1-2H3,(H,27,28)
InChIKeyQQPIDLRKALGERB-UHFFFAOYSA-N
XLogP5.40
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity560

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.40
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[6-(3-Methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid with MolForge

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Related Compounds

Aminopyridine N-oxide, 44
CID 24745605
3-({[(1r)-6-Methoxy-1,2,3,4-Tetrahydronaphthalen-1-Yl]methyl}amino)pyridine-4-Carboxylic Acid
CID 90253505
3-(4-hydroxyphenyl)-N-(6-methoxypyridin-3-yl)benzamide
CID 2463899
6-hydroxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]-1H-quinolin-4-one
CID 67616129
2-[[3-Ethoxycarbonyl-6-(trifluoromethoxy)quinolin-4-yl]amino]benzoic acid
CID 1043578
2-[3-(Pyridin-4-yloxy)benzoylamino]benzoic acid
CID 11209825
8-Fluoro-1-[[5-(3-methoxyphenyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 46224983
2-[6-(3-methoxyphenyl)-3-pyridyl]-3-methyl-1H-quinolin-4-one
CID 70687937
ethyl 4-oxo-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-1H-quinoline-3-carboxylate
CID 73349355
6-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]-1H-quinolin-4-one
CID 67616883
Lithium 3-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-4-carboxylate
CID 24987183
Lithium;3-[4-(3-methoxyphenyl)-2-(trifluoromethoxy)anilino]pyridine-4-carboxylate
CID 24987187

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-Methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[6-(3-Methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid (CID 46847896) is 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[6-(3-Methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[6-(3-Methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid is CC1=CC(=C(C=C1)NC2=CC(=C(N=C2)C3=CC(=CC=C3)OC)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[[6-(3-Methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The InChIKey is QQPIDLRKALGERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c1-12-6-7-18(16(8-12)20(27)28)26-14-10-17(21(22,23)24)19(25-11-14)13-4-3-5-15(9-13)29-2/h3-11,26H,1-2H3,(H,27,28).
What are the key properties of 2-[[6-(3-Methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
2-[[6-(3-Methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid has a molecular weight of 402.40 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-Methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 46847896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).