1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid

C20H14ClF4NO2 — CID 86711820

IUPAC1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid
SMILESCc1c(-c2ccc(Cl)cc2F)c(C(=O)O)n(Cc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C20H14ClF4NO2/c1-11-16(14-8-7-13(21)9-15(14)22)17(19(27)28)26(18(11)20(23,24)25)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,27,28)
InChIKeyTWOLDFFDDOVYMN-UHFFFAOYSA-N
MW411.78 g/mol
LogP6.02
Rot. Bonds4

About 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid

1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid (PubChem CID 86711820) has the molecular formula C20H14ClF4NO2 and a molecular weight of 411.78 g/mol. Its IUPAC name is 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid
PubChem CID86711820
Molecular FormulaC20H14ClF4NO2
Molecular Weight411.78 g/mol
Exact Mass411.06
IUPAC Name1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid
SMILESCc1c(-c2ccc(Cl)cc2F)c(C(=O)O)n(Cc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C20H14ClF4NO2/c1-11-16(14-8-7-13(21)9-15(14)22)17(19(27)28)26(18(11)20(23,24)25)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,27,28)
InChIKeyTWOLDFFDDOVYMN-UHFFFAOYSA-N
XLogP6.02
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.78
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid (CID 86711820) is 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid is Cc1c(-c2ccc(Cl)cc2F)c(C(=O)O)n(Cc2ccccc2)c1C(F)(F)F.
What is the InChIKey of 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The InChIKey is TWOLDFFDDOVYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF4NO2/c1-11-16(14-8-7-13(21)9-15(14)22)17(19(27)28)26(18(11)20(23,24)25)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,27,28).
What are the key properties of 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid has a molecular weight of 411.78 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 86711820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).