6-[N-ethyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxylic acid

C19H21F3N2O3 — CID 53319896

IUPAC6-[N-ethyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxylic acid
SMILESCCN(c1ccc(C(C)C)c(OCC(F)(F)F)c1)c1ccc(C(=O)O)cn1
InChIInChI=1S/C19H21F3N2O3/c1-4-24(17-8-5-13(10-23-17)18(25)26)14-6-7-15(12(2)3)16(9-14)27-11-19(20,21)22/h5-10,12H,4,11H2,1-3H3,(H,25,26)
InChIKeyQXBNNRJSNPJLQQ-UHFFFAOYSA-N
MW382.38 g/mol
LogP5.00
Rot. Bonds7

About 6-[N-ethyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxylic acid

6-[N-ethyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxylic acid (PubChem CID 53319896) has the molecular formula C19H21F3N2O3 and a molecular weight of 382.38 g/mol. Its IUPAC name is 6-[N-ethyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[N-ethyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxylic acid
PubChem CID53319896
Molecular FormulaC19H21F3N2O3
Molecular Weight382.38 g/mol
Exact Mass382.15
IUPAC Name6-[N-ethyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxylic acid
SMILESCCN(c1ccc(C(C)C)c(OCC(F)(F)F)c1)c1ccc(C(=O)O)cn1
InChIInChI=1S/C19H21F3N2O3/c1-4-24(17-8-5-13(10-23-17)18(25)26)14-6-7-15(12(2)3)16(9-14)27-11-19(20,21)22/h5-10,12H,4,11H2,1-3H3,(H,25,26)
InChIKeyQXBNNRJSNPJLQQ-UHFFFAOYSA-N
XLogP5.00
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.38
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[N-ethyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[N-ethyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxylic acid (CID 53319896) is 6-[N-ethyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[N-ethyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[N-ethyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxylic acid is CCN(c1ccc(C(C)C)c(OCC(F)(F)F)c1)c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[N-ethyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxylic acid?
The InChIKey is QXBNNRJSNPJLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3/c1-4-24(17-8-5-13(10-23-17)18(25)26)14-6-7-15(12(2)3)16(9-14)27-11-19(20,21)22/h5-10,12H,4,11H2,1-3H3,(H,25,26).
What are the key properties of 6-[N-ethyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxylic acid?
6-[N-ethyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxylic acid has a molecular weight of 382.38 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N-ethyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53319896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).