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

C21H17F3N2O3 — CID 25187569

IUPAC2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid
SMILESCOc1cccc(-c2ncc(Nc3ccc(C(F)(F)F)cc3C(=O)O)cc2C)c1
InChIInChI=1S/C21H17F3N2O3/c1-12-8-15(11-25-19(12)13-4-3-5-16(9-13)29-2)26-18-7-6-14(21(22,23)24)10-17(18)20(27)28/h3-11,26H,1-2H3,(H,27,28)
InChIKeySZXQQLJDAMZDHN-UHFFFAOYSA-N
MW402.37 g/mol
LogP5.53
Rot. Bonds5

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

2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid (PubChem CID 25187569) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is 2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid
PubChem CID25187569
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid
SMILESCOc1cccc(-c2ncc(Nc3ccc(C(F)(F)F)cc3C(=O)O)cc2C)c1
InChIInChI=1S/C21H17F3N2O3/c1-12-8-15(11-25-19(12)13-4-3-5-16(9-13)29-2)26-18-7-6-14(21(22,23)24)10-17(18)20(27)28/h3-11,26H,1-2H3,(H,27,28)
InChIKeySZXQQLJDAMZDHN-UHFFFAOYSA-N
XLogP5.53
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.37
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid (CID 25187569) is 2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid is COc1cccc(-c2ncc(Nc3ccc(C(F)(F)F)cc3C(=O)O)cc2C)c1.
What is the InChIKey of 2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is SZXQQLJDAMZDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c1-12-8-15(11-25-19(12)13-4-3-5-16(9-13)29-2)26-18-7-6-14(21(22,23)24)10-17(18)20(27)28/h3-11,26H,1-2H3,(H,27,28).
What are the key properties of 2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid?
2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 402.37 g/mol, XLogP of 5.53, 5 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-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 25187569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).