6-(4-methylphenyl)-2-(2-methylpropylamino)-4-(trifluoromethyl)pyridine-3-carboxylic acid

C18H19F3N2O2 — CID 59487417

IUPAC6-(4-methylphenyl)-2-(2-methylpropylamino)-4-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(F)(F)F)c(C(=O)O)c(NCC(C)C)n2)cc1
InChIInChI=1S/C18H19F3N2O2/c1-10(2)9-22-16-15(17(24)25)13(18(19,20)21)8-14(23-16)12-6-4-11(3)5-7-12/h4-8,10H,9H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyAUFBRNZJFBKXCN-UHFFFAOYSA-N
MW352.36 g/mol
LogP4.84
Rot. Bonds5

About 6-(4-methylphenyl)-2-(2-methylpropylamino)-4-(trifluoromethyl)pyridine-3-carboxylic acid

6-(4-methylphenyl)-2-(2-methylpropylamino)-4-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 59487417) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is 6-(4-methylphenyl)-2-(2-methylpropylamino)-4-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(4-methylphenyl)-2-(2-methylpropylamino)-4-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID59487417
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Name6-(4-methylphenyl)-2-(2-methylpropylamino)-4-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(F)(F)F)c(C(=O)O)c(NCC(C)C)n2)cc1
InChIInChI=1S/C18H19F3N2O2/c1-10(2)9-22-16-15(17(24)25)13(18(19,20)21)8-14(23-16)12-6-4-11(3)5-7-12/h4-8,10H,9H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyAUFBRNZJFBKXCN-UHFFFAOYSA-N
XLogP4.84
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-2-(2-methylpropylamino)-4-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(4-methylphenyl)-2-(2-methylpropylamino)-4-(trifluoromethyl)pyridine-3-carboxylic acid (CID 59487417) is 6-(4-methylphenyl)-2-(2-methylpropylamino)-4-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(4-methylphenyl)-2-(2-methylpropylamino)-4-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(4-methylphenyl)-2-(2-methylpropylamino)-4-(trifluoromethyl)pyridine-3-carboxylic acid is Cc1ccc(-c2cc(C(F)(F)F)c(C(=O)O)c(NCC(C)C)n2)cc1.
What is the InChIKey of 6-(4-methylphenyl)-2-(2-methylpropylamino)-4-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is AUFBRNZJFBKXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2/c1-10(2)9-22-16-15(17(24)25)13(18(19,20)21)8-14(23-16)12-6-4-11(3)5-7-12/h4-8,10H,9H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 6-(4-methylphenyl)-2-(2-methylpropylamino)-4-(trifluoromethyl)pyridine-3-carboxylic acid?
6-(4-methylphenyl)-2-(2-methylpropylamino)-4-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 352.36 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-2-(2-methylpropylamino)-4-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 59487417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).