1-(6-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H12F3N3O2 — CID 55226893

IUPAC1-(6-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(N2CCC(C(=O)O)(C(F)(F)F)C2)ncn1
InChIInChI=1S/C11H12F3N3O2/c1-7-4-8(16-6-15-7)17-3-2-10(5-17,9(18)19)11(12,13)14/h4,6H,2-3,5H2,1H3,(H,18,19)
InChIKeyWHYWJEQCSTYTSU-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.63
Rot. Bonds2

About 1-(6-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(6-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 55226893) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is 1-(6-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID55226893
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Name1-(6-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(N2CCC(C(=O)O)(C(F)(F)F)C2)ncn1
InChIInChI=1S/C11H12F3N3O2/c1-7-4-8(16-6-15-7)17-3-2-10(5-17,9(18)19)11(12,13)14/h4,6H,2-3,5H2,1H3,(H,18,19)
InChIKeyWHYWJEQCSTYTSU-UHFFFAOYSA-N
XLogP1.63
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(6-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 55226893) is 1-(6-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(6-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1cc(N2CCC(C(=O)O)(C(F)(F)F)C2)ncn1.
What is the InChIKey of 1-(6-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WHYWJEQCSTYTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c1-7-4-8(16-6-15-7)17-3-2-10(5-17,9(18)19)11(12,13)14/h4,6H,2-3,5H2,1H3,(H,18,19).
What are the key properties of 1-(6-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(6-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 275.23 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55226893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).