1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid

C16H13ClF3N3O2 — CID 19621585

IUPAC1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H13ClF3N3O2/c17-10-5-3-9(4-6-10)11-8-13(16(18,19)20)22-15(21-11)23-7-1-2-12(23)14(24)25/h3-6,8,12H,1-2,7H2,(H,24,25)
InChIKeyAVKPJZHXEUIJAH-UHFFFAOYSA-N
MW371.75 g/mol
LogP3.87
Rot. Bonds3

About 1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid

1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 19621585) has the molecular formula C16H13ClF3N3O2 and a molecular weight of 371.75 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID19621585
Molecular FormulaC16H13ClF3N3O2
Molecular Weight371.75 g/mol
Exact Mass371.06
IUPAC Name1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H13ClF3N3O2/c17-10-5-3-9(4-6-10)11-8-13(16(18,19)20)22-15(21-11)23-7-1-2-12(23)14(24)25/h3-6,8,12H,1-2,7H2,(H,24,25)
InChIKeyAVKPJZHXEUIJAH-UHFFFAOYSA-N
XLogP3.87
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.75
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid (CID 19621585) is 1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1c1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is AVKPJZHXEUIJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O2/c17-10-5-3-9(4-6-10)11-8-13(16(18,19)20)22-15(21-11)23-7-1-2-12(23)14(24)25/h3-6,8,12H,1-2,7H2,(H,24,25).
What are the key properties of 1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?
1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 371.75 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19621585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).