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

C20H14Cl2F3NO2 — CID 86711823

IUPAC3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid
SMILESCc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(Cc2cccc(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C20H14Cl2F3NO2/c1-11-16(13-5-7-14(21)8-6-13)17(19(27)28)26(18(11)20(23,24)25)10-12-3-2-4-15(22)9-12/h2-9H,10H2,1H3,(H,27,28)
InChIKeyWUAIMWCHOYIDOG-UHFFFAOYSA-N
MW428.24 g/mol
LogP6.54
Rot. Bonds4

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

3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid (PubChem CID 86711823) has the molecular formula C20H14Cl2F3NO2 and a molecular weight of 428.24 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid
PubChem CID86711823
Molecular FormulaC20H14Cl2F3NO2
Molecular Weight428.24 g/mol
Exact Mass427.04
IUPAC Name3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid
SMILESCc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(Cc2cccc(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C20H14Cl2F3NO2/c1-11-16(13-5-7-14(21)8-6-13)17(19(27)28)26(18(11)20(23,24)25)10-12-3-2-4-15(22)9-12/h2-9H,10H2,1H3,(H,27,28)
InChIKeyWUAIMWCHOYIDOG-UHFFFAOYSA-N
XLogP6.54
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.24
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid (CID 86711823) is 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid is Cc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(Cc2cccc(Cl)c2)c1C(F)(F)F.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The InChIKey is WUAIMWCHOYIDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3NO2/c1-11-16(13-5-7-14(21)8-6-13)17(19(27)28)26(18(11)20(23,24)25)10-12-3-2-4-15(22)9-12/h2-9H,10H2,1H3,(H,27,28).
What are the key properties of 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid has a molecular weight of 428.24 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 86711823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).