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

C19H12Cl2F3NO2 — CID 151335279

IUPAC1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid
SMILESCc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(-c2cccc(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C19H12Cl2F3NO2/c1-10-15(11-5-7-12(20)8-6-11)16(18(26)27)25(17(10)19(22,23)24)14-4-2-3-13(21)9-14/h2-9H,1H3,(H,26,27)
InChIKeyOJHRBRNCULYVDR-UHFFFAOYSA-N
MW414.21 g/mol
LogP6.48
Rot. Bonds3

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

1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid (PubChem CID 151335279) has the molecular formula C19H12Cl2F3NO2 and a molecular weight of 414.21 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid
PubChem CID151335279
Molecular FormulaC19H12Cl2F3NO2
Molecular Weight414.21 g/mol
Exact Mass413.02
IUPAC Name1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid
SMILESCc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(-c2cccc(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C19H12Cl2F3NO2/c1-10-15(11-5-7-12(20)8-6-11)16(18(26)27)25(17(10)19(22,23)24)14-4-2-3-13(21)9-14/h2-9H,1H3,(H,26,27)
InChIKeyOJHRBRNCULYVDR-UHFFFAOYSA-N
XLogP6.48
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.21
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid (CID 151335279) is 1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid is Cc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(-c2cccc(Cl)c2)c1C(F)(F)F.
What is the InChIKey of 1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The InChIKey is OJHRBRNCULYVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F3NO2/c1-10-15(11-5-7-12(20)8-6-11)16(18(26)27)25(17(10)19(22,23)24)14-4-2-3-13(21)9-14/h2-9H,1H3,(H,26,27).
What are the key properties of 1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid has a molecular weight of 414.21 g/mol, XLogP of 6.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 151335279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).