5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid

C23H19F3N2O3 — CID 56968468

IUPAC5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid
SMILESCOc1cccc(-c2ncc(Nc3ccc(C4CC4)cc3C(=O)O)cc2C(F)(F)F)c1
InChIInChI=1S/C23H19F3N2O3/c1-31-17-4-2-3-15(9-17)21-19(23(24,25)26)11-16(12-27-21)28-20-8-7-14(13-5-6-13)10-18(20)22(29)30/h2-4,7-13,28H,5-6H2,1H3,(H,29,30)
InChIKeyJBPUVQADNTYKQY-UHFFFAOYSA-N
MW428.41 g/mol
LogP6.10
Rot. Bonds6

About 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid

5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid (PubChem CID 56968468) has the molecular formula C23H19F3N2O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid
PubChem CID56968468
Molecular FormulaC23H19F3N2O3
Molecular Weight428.41 g/mol
Exact Mass428.13
IUPAC Name5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid
SMILESCOc1cccc(-c2ncc(Nc3ccc(C4CC4)cc3C(=O)O)cc2C(F)(F)F)c1
InChIInChI=1S/C23H19F3N2O3/c1-31-17-4-2-3-15(9-17)21-19(23(24,25)26)11-16(12-27-21)28-20-8-7-14(13-5-6-13)10-18(20)22(29)30/h2-4,7-13,28H,5-6H2,1H3,(H,29,30)
InChIKeyJBPUVQADNTYKQY-UHFFFAOYSA-N
XLogP6.10
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.41
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid with MolForge

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Related Compounds

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
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
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
Lithium;3-[2-fluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-4-carboxylate
CID 24987532
5-Cyclopropyl-2-[2-fluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid
CID 24988290
5-Cyclopropyl-2-[4-(3-ethoxyphenyl)-2,5-difluoroanilino]pyridine-3-carboxylic acid
CID 24988664
5-Cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)pyridin-3-yl]amino]benzoic acid
CID 25164124
5-Methyl-2-[[6-[3-(trifluoromethyl)phenyl]pyridin-3-yl]amino]benzoic acid
CID 25186446

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid?
The IUPAC name of 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid (CID 56968468) is 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid.
What is the SMILES notation for 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid?
The canonical SMILES for 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid is COc1cccc(-c2ncc(Nc3ccc(C4CC4)cc3C(=O)O)cc2C(F)(F)F)c1.
What is the InChIKey of 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid?
The InChIKey is JBPUVQADNTYKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3/c1-31-17-4-2-3-15(9-17)21-19(23(24,25)26)11-16(12-27-21)28-20-8-7-14(13-5-6-13)10-18(20)22(29)30/h2-4,7-13,28H,5-6H2,1H3,(H,29,30).
What are the key properties of 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid?
5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid has a molecular weight of 428.41 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 56968468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).