4-methyl-6-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid

C19H19F3N2O3 — CID 162659936

IUPAC4-methyl-6-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)c1
InChIInChI=1S/C19H19F3N2O3/c1-12-8-15(18(25)26)23-17(9-12)24-7-6-13(10-24)11-27-16-5-3-2-4-14(16)19(20,21)22/h2-5,8-9,13H,6-7,10-11H2,1H3,(H,25,26)
InChIKeyKDBLVCVAGHXQLB-UHFFFAOYSA-N
MW380.37 g/mol
LogP4.01
Rot. Bonds5

About 4-methyl-6-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid

4-methyl-6-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 162659936) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is 4-methyl-6-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-6-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid
PubChem CID162659936
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Name4-methyl-6-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)c1
InChIInChI=1S/C19H19F3N2O3/c1-12-8-15(18(25)26)23-17(9-12)24-7-6-13(10-24)11-27-16-5-3-2-4-14(16)19(20,21)22/h2-5,8-9,13H,6-7,10-11H2,1H3,(H,25,26)
InChIKeyKDBLVCVAGHXQLB-UHFFFAOYSA-N
XLogP4.01
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-methyl-6-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid (CID 162659936) is 4-methyl-6-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-methyl-6-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-methyl-6-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid is Cc1cc(C(=O)O)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)c1.
What is the InChIKey of 4-methyl-6-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is KDBLVCVAGHXQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c1-12-8-15(18(25)26)23-17(9-12)24-7-6-13(10-24)11-27-16-5-3-2-4-14(16)19(20,21)22/h2-5,8-9,13H,6-7,10-11H2,1H3,(H,25,26).
What are the key properties of 4-methyl-6-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid?
4-methyl-6-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 380.37 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 162659936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).