1-[4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid

C16H12Cl2F3N3O2 — CID 19621591

IUPAC1-[4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1nc(-c2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H12Cl2F3N3O2/c17-9-4-3-8(6-10(9)18)11-7-13(16(19,20)21)23-15(22-11)24-5-1-2-12(24)14(25)26/h3-4,6-7,12H,1-2,5H2,(H,25,26)
InChIKeyZLTJKENLHFHCGO-UHFFFAOYSA-N
MW406.19 g/mol
LogP4.52
Rot. Bonds3

About 1-[4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid

1-[4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 19621591) has the molecular formula C16H12Cl2F3N3O2 and a molecular weight of 406.19 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID19621591
Molecular FormulaC16H12Cl2F3N3O2
Molecular Weight406.19 g/mol
Exact Mass405.03
IUPAC Name1-[4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1nc(-c2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H12Cl2F3N3O2/c17-9-4-3-8(6-10(9)18)11-7-13(16(19,20)21)23-15(22-11)24-5-1-2-12(24)14(25)26/h3-4,6-7,12H,1-2,5H2,(H,25,26)
InChIKeyZLTJKENLHFHCGO-UHFFFAOYSA-N
XLogP4.52
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.19
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid (CID 19621591) is 1-[4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1c1nc(-c2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZLTJKENLHFHCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F3N3O2/c17-9-4-3-8(6-10(9)18)11-7-13(16(19,20)21)23-15(22-11)24-5-1-2-12(24)14(25)26/h3-4,6-7,12H,1-2,5H2,(H,25,26).
What are the key properties of 1-[4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?
1-[4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 406.19 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19621591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).