1-(5-chloro-2-methoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H11ClF3N3O3 — CID 80747068

IUPAC1-(5-chloro-2-methoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ncc(Cl)c(N2CCC(C(=O)O)(C(F)(F)F)C2)n1
InChIInChI=1S/C11H11ClF3N3O3/c1-21-9-16-4-6(12)7(17-9)18-3-2-10(5-18,8(19)20)11(13,14)15/h4H,2-3,5H2,1H3,(H,19,20)
InChIKeyKCWIESIEEIVWQC-UHFFFAOYSA-N
MW325.67 g/mol
LogP1.98
Rot. Bonds3

About 1-(5-chloro-2-methoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(5-chloro-2-methoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 80747068) has the molecular formula C11H11ClF3N3O3 and a molecular weight of 325.67 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-methoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID80747068
Molecular FormulaC11H11ClF3N3O3
Molecular Weight325.67 g/mol
Exact Mass325.04
IUPAC Name1-(5-chloro-2-methoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ncc(Cl)c(N2CCC(C(=O)O)(C(F)(F)F)C2)n1
InChIInChI=1S/C11H11ClF3N3O3/c1-21-9-16-4-6(12)7(17-9)18-3-2-10(5-18,8(19)20)11(13,14)15/h4H,2-3,5H2,1H3,(H,19,20)
InChIKeyKCWIESIEEIVWQC-UHFFFAOYSA-N
XLogP1.98
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.67
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-methoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 80747068) is 1-(5-chloro-2-methoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-methoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-methoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1ncc(Cl)c(N2CCC(C(=O)O)(C(F)(F)F)C2)n1.
What is the InChIKey of 1-(5-chloro-2-methoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KCWIESIEEIVWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N3O3/c1-21-9-16-4-6(12)7(17-9)18-3-2-10(5-18,8(19)20)11(13,14)15/h4H,2-3,5H2,1H3,(H,19,20).
What are the key properties of 1-(5-chloro-2-methoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(5-chloro-2-methoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 325.67 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 80747068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).