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

C17H16F3N3O3 — CID 162657583

IUPAC6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CC(COc3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C17H16F3N3O3/c1-10-6-13(15(24)25)22-16(21-10)23-7-11(8-23)9-26-14-5-3-2-4-12(14)17(18,19)20/h2-6,11H,7-9H2,1H3,(H,24,25)
InChIKeyCFBJUOPGKREQBF-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.02
Rot. Bonds5

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

6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 162657583) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]pyrimidine-4-carboxylic acid
PubChem CID162657583
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CC(COc3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C17H16F3N3O3/c1-10-6-13(15(24)25)22-16(21-10)23-7-11(8-23)9-26-14-5-3-2-4-12(14)17(18,19)20/h2-6,11H,7-9H2,1H3,(H,24,25)
InChIKeyCFBJUOPGKREQBF-UHFFFAOYSA-N
XLogP3.02
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]pyrimidine-4-carboxylic acid (CID 162657583) is 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]pyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2CC(COc3ccccc3C(F)(F)F)C2)n1.
What is the InChIKey of 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]pyrimidine-4-carboxylic acid?
The InChIKey is CFBJUOPGKREQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-10-6-13(15(24)25)22-16(21-10)23-7-11(8-23)9-26-14-5-3-2-4-12(14)17(18,19)20/h2-6,11H,7-9H2,1H3,(H,24,25).
What are the key properties of 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]pyrimidine-4-carboxylic acid?
6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]pyrimidine-4-carboxylic acid has a molecular weight of 367.33 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 162657583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).