3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid

C18H13ClF3N3O2 — CID 118167564

IUPAC3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid
SMILESCc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(Cc2ncccn2)c1C(F)(F)F
InChIInChI=1S/C18H13ClF3N3O2/c1-10-14(11-3-5-12(19)6-4-11)15(17(26)27)25(16(10)18(20,21)22)9-13-23-7-2-8-24-13/h2-8H,9H2,1H3,(H,26,27)
InChIKeyVQKZQMNQYVCKIG-UHFFFAOYSA-N
MW395.77 g/mol
LogP4.67
Rot. Bonds4

About 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid

3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid (PubChem CID 118167564) has the molecular formula C18H13ClF3N3O2 and a molecular weight of 395.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid
PubChem CID118167564
Molecular FormulaC18H13ClF3N3O2
Molecular Weight395.77 g/mol
Exact Mass395.06
IUPAC Name3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid
SMILESCc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(Cc2ncccn2)c1C(F)(F)F
InChIInChI=1S/C18H13ClF3N3O2/c1-10-14(11-3-5-12(19)6-4-11)15(17(26)27)25(16(10)18(20,21)22)9-13-23-7-2-8-24-13/h2-8H,9H2,1H3,(H,26,27)
InChIKeyVQKZQMNQYVCKIG-UHFFFAOYSA-N
XLogP4.67
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid (CID 118167564) is 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid is Cc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(Cc2ncccn2)c1C(F)(F)F.
What is the InChIKey of 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The InChIKey is VQKZQMNQYVCKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O2/c1-10-14(11-3-5-12(19)6-4-11)15(17(26)27)25(16(10)18(20,21)22)9-13-23-7-2-8-24-13/h2-8H,9H2,1H3,(H,26,27).
What are the key properties of 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid has a molecular weight of 395.77 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-methyl-1-(pyrimidin-2-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 118167564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).