2-[[6-(3-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]-5-methylbenzoic acid

C22H19F3N2O3 — CID 142788108

IUPAC2-[[6-(3-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCOc1cccc(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2CC(F)(F)F)c1
InChIInChI=1S/C22H19F3N2O3/c1-13-6-7-19(18(8-13)21(28)29)27-16-9-15(11-22(23,24)25)20(26-12-16)14-4-3-5-17(10-14)30-2/h3-10,12,27H,11H2,1-2H3,(H,28,29)
InChIKeyIREGZZLXYSTMBJ-UHFFFAOYSA-N
MW416.40 g/mol
LogP5.61
Rot. Bonds6

About 2-[[6-(3-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]-5-methylbenzoic acid

2-[[6-(3-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]-5-methylbenzoic acid (PubChem CID 142788108) has the molecular formula C22H19F3N2O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-[[6-(3-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[6-(3-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]-5-methylbenzoic acid
PubChem CID142788108
Molecular FormulaC22H19F3N2O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name2-[[6-(3-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCOc1cccc(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2CC(F)(F)F)c1
InChIInChI=1S/C22H19F3N2O3/c1-13-6-7-19(18(8-13)21(28)29)27-16-9-15(11-22(23,24)25)20(26-12-16)14-4-3-5-17(10-14)30-2/h3-10,12,27H,11H2,1-2H3,(H,28,29)
InChIKeyIREGZZLXYSTMBJ-UHFFFAOYSA-N
XLogP5.61
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[6-(3-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]-5-methylbenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 46847512
2-[(5-fluoro-6-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid
CID 25186450
tert-butyl 2-[[6-(3-cyclopropyloxyphenyl)-5-ethyl-3-pyridinyl]amino]-5-methylbenzoate
CID 142788115
2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylbenzoic acid
CID 58415896
ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate
CID 57479002
2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoic acid;5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid
CID 159286301
2-[[2-(3-methoxyphenyl)acetyl]amino]-5-methylbenzoic acid
CID 43823093
4-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid
CID 143761378
2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid
CID 10785748
ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 159575166
benzoic acid;5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate
CID 162189350
2-[[6-(4-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 57479024

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[6-(3-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]-5-methylbenzoic acid (CID 142788108) is 2-[[6-(3-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[6-(3-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[6-(3-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]-5-methylbenzoic acid is COc1cccc(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2CC(F)(F)F)c1.
What is the InChIKey of 2-[[6-(3-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The InChIKey is IREGZZLXYSTMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3/c1-13-6-7-19(18(8-13)21(28)29)27-16-9-15(11-22(23,24)25)20(26-12-16)14-4-3-5-17(10-14)30-2/h3-10,12,27H,11H2,1-2H3,(H,28,29).
What are the key properties of 2-[[6-(3-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
2-[[6-(3-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]-5-methylbenzoic acid has a molecular weight of 416.40 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 142788108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).