1-benzyl-5-phenyl-3-(trifluoromethyl)pyrrole-2-carboxylic acid

C19H14F3NO2 — CID 15360079

IUPAC1-benzyl-5-phenyl-3-(trifluoromethyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)cc(-c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C19H14F3NO2/c20-19(21,22)15-11-16(14-9-5-2-6-10-14)23(17(15)18(24)25)12-13-7-3-1-4-8-13/h1-11H,12H2,(H,24,25)
InChIKeyXOCSBTFWEOONEY-UHFFFAOYSA-N
MW345.32 g/mol
LogP4.92
Rot. Bonds4

About 1-benzyl-5-phenyl-3-(trifluoromethyl)pyrrole-2-carboxylic acid

1-benzyl-5-phenyl-3-(trifluoromethyl)pyrrole-2-carboxylic acid (PubChem CID 15360079) has the molecular formula C19H14F3NO2 and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-benzyl-5-phenyl-3-(trifluoromethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-phenyl-3-(trifluoromethyl)pyrrole-2-carboxylic acid
PubChem CID15360079
Molecular FormulaC19H14F3NO2
Molecular Weight345.32 g/mol
Exact Mass345.10
IUPAC Name1-benzyl-5-phenyl-3-(trifluoromethyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)cc(-c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C19H14F3NO2/c20-19(21,22)15-11-16(14-9-5-2-6-10-14)23(17(15)18(24)25)12-13-7-3-1-4-8-13/h1-11H,12H2,(H,24,25)
InChIKeyXOCSBTFWEOONEY-UHFFFAOYSA-N
XLogP4.92
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-phenyl-3-(trifluoromethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-benzyl-5-phenyl-3-(trifluoromethyl)pyrrole-2-carboxylic acid (CID 15360079) is 1-benzyl-5-phenyl-3-(trifluoromethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-phenyl-3-(trifluoromethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-5-phenyl-3-(trifluoromethyl)pyrrole-2-carboxylic acid is O=C(O)c1c(C(F)(F)F)cc(-c2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-phenyl-3-(trifluoromethyl)pyrrole-2-carboxylic acid?
The InChIKey is XOCSBTFWEOONEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO2/c20-19(21,22)15-11-16(14-9-5-2-6-10-14)23(17(15)18(24)25)12-13-7-3-1-4-8-13/h1-11H,12H2,(H,24,25).
What are the key properties of 1-benzyl-5-phenyl-3-(trifluoromethyl)pyrrole-2-carboxylic acid?
1-benzyl-5-phenyl-3-(trifluoromethyl)pyrrole-2-carboxylic acid has a molecular weight of 345.32 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-phenyl-3-(trifluoromethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 15360079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).