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

C20H15ClF3NO2 — CID 67487888

IUPAC4-[(4-chlorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Cc2ccc(Cl)cc2)cn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H15ClF3NO2/c21-17-6-4-13(5-7-17)8-15-10-18(19(26)27)25(12-15)11-14-2-1-3-16(9-14)20(22,23)24/h1-7,9-10,12H,8,11H2,(H,26,27)
InChIKeyIWWDATHYWQVUEX-UHFFFAOYSA-N
MW393.79 g/mol
LogP5.50
Rot. Bonds5

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

4-[(4-chlorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid (PubChem CID 67487888) has the molecular formula C20H15ClF3NO2 and a molecular weight of 393.79 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid
PubChem CID67487888
Molecular FormulaC20H15ClF3NO2
Molecular Weight393.79 g/mol
Exact Mass393.07
IUPAC Name4-[(4-chlorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Cc2ccc(Cl)cc2)cn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H15ClF3NO2/c21-17-6-4-13(5-7-17)8-15-10-18(19(26)27)25(12-15)11-14-2-1-3-16(9-14)20(22,23)24/h1-7,9-10,12H,8,11H2,(H,26,27)
InChIKeyIWWDATHYWQVUEX-UHFFFAOYSA-N
XLogP5.50
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.79
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid (CID 67487888) is 4-[(4-chlorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid is O=C(O)c1cc(Cc2ccc(Cl)cc2)cn1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid?
The InChIKey is IWWDATHYWQVUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3NO2/c21-17-6-4-13(5-7-17)8-15-10-18(19(26)27)25(12-15)11-14-2-1-3-16(9-14)20(22,23)24/h1-7,9-10,12H,8,11H2,(H,26,27).
What are the key properties of 4-[(4-chlorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid?
4-[(4-chlorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid has a molecular weight of 393.79 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 67487888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).