4-methyl-3-(2-phenylethoxy)-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid

C21H17F3N2O3 — CID 175931634

IUPAC4-methyl-3-(2-phenylethoxy)-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(C(F)(F)F)nc2)cnc(C(=O)O)c1OCCc1ccccc1
InChIInChI=1S/C21H17F3N2O3/c1-13-16(15-7-8-17(25-11-15)21(22,23)24)12-26-18(20(27)28)19(13)29-10-9-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,27,28)
InChIKeyLOXDNUMVBDGJQC-UHFFFAOYSA-N
MW402.37 g/mol
LogP4.79
Rot. Bonds6

About 4-methyl-3-(2-phenylethoxy)-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid

4-methyl-3-(2-phenylethoxy)-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid (PubChem CID 175931634) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is 4-methyl-3-(2-phenylethoxy)-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-(2-phenylethoxy)-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid
PubChem CID175931634
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name4-methyl-3-(2-phenylethoxy)-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(C(F)(F)F)nc2)cnc(C(=O)O)c1OCCc1ccccc1
InChIInChI=1S/C21H17F3N2O3/c1-13-16(15-7-8-17(25-11-15)21(22,23)24)12-26-18(20(27)28)19(13)29-10-9-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,27,28)
InChIKeyLOXDNUMVBDGJQC-UHFFFAOYSA-N
XLogP4.79
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-phenylethoxy)-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-methyl-3-(2-phenylethoxy)-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid (CID 175931634) is 4-methyl-3-(2-phenylethoxy)-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-methyl-3-(2-phenylethoxy)-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-methyl-3-(2-phenylethoxy)-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(C(F)(F)F)nc2)cnc(C(=O)O)c1OCCc1ccccc1.
What is the InChIKey of 4-methyl-3-(2-phenylethoxy)-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid?
The InChIKey is LOXDNUMVBDGJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c1-13-16(15-7-8-17(25-11-15)21(22,23)24)12-26-18(20(27)28)19(13)29-10-9-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,27,28).
What are the key properties of 4-methyl-3-(2-phenylethoxy)-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid?
4-methyl-3-(2-phenylethoxy)-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid has a molecular weight of 402.37 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-phenylethoxy)-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 175931634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).