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

C18H17F3N2O3 — CID 162666593

IUPAC2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CCC(COc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C18H17F3N2O3/c19-18(20,21)14-5-1-2-6-15(14)26-11-12-7-9-23(10-12)16-13(17(24)25)4-3-8-22-16/h1-6,8,12H,7,9-11H2,(H,24,25)
InChIKeyQNLJCTVDZNFMQB-UHFFFAOYSA-N
MW366.34 g/mol
LogP3.70
Rot. Bonds5

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

2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 162666593) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is 2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-3-carboxylic acid
PubChem CID162666593
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Name2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CCC(COc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C18H17F3N2O3/c19-18(20,21)14-5-1-2-6-15(14)26-11-12-7-9-23(10-12)16-13(17(24)25)4-3-8-22-16/h1-6,8,12H,7,9-11H2,(H,24,25)
InChIKeyQNLJCTVDZNFMQB-UHFFFAOYSA-N
XLogP3.70
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-3-carboxylic acid (CID 162666593) is 2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1N1CCC(COc2ccccc2C(F)(F)F)C1.
What is the InChIKey of 2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is QNLJCTVDZNFMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c19-18(20,21)14-5-1-2-6-15(14)26-11-12-7-9-23(10-12)16-13(17(24)25)4-3-8-22-16/h1-6,8,12H,7,9-11H2,(H,24,25).
What are the key properties of 2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-3-carboxylic acid?
2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 366.34 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 162666593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).