1-methyl-3-phenyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrole-2-carboxylic acid

C20H16F3NO3 — CID 135385703

IUPAC1-methyl-3-phenyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrole-2-carboxylic acid
SMILESCn1c(-c2ccccc2C(O)C(F)(F)F)cc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C20H16F3NO3/c1-24-16(13-9-5-6-10-14(13)18(25)20(21,22)23)11-15(17(24)19(26)27)12-7-3-2-4-8-12/h2-11,18,25H,1H3,(H,26,27)
InChIKeyVTZCOQWGYMHXCO-UHFFFAOYSA-N
MW375.35 g/mol
LogP4.65
Rot. Bonds4

About 1-methyl-3-phenyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrole-2-carboxylic acid

1-methyl-3-phenyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrole-2-carboxylic acid (PubChem CID 135385703) has the molecular formula C20H16F3NO3 and a molecular weight of 375.35 g/mol. Its IUPAC name is 1-methyl-3-phenyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-phenyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrole-2-carboxylic acid
PubChem CID135385703
Molecular FormulaC20H16F3NO3
Molecular Weight375.35 g/mol
Exact Mass375.11
IUPAC Name1-methyl-3-phenyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrole-2-carboxylic acid
SMILESCn1c(-c2ccccc2C(O)C(F)(F)F)cc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C20H16F3NO3/c1-24-16(13-9-5-6-10-14(13)18(25)20(21,22)23)11-15(17(24)19(26)27)12-7-3-2-4-8-12/h2-11,18,25H,1H3,(H,26,27)
InChIKeyVTZCOQWGYMHXCO-UHFFFAOYSA-N
XLogP4.65
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-phenyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-3-phenyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrole-2-carboxylic acid (CID 135385703) is 1-methyl-3-phenyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-3-phenyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-3-phenyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrole-2-carboxylic acid is Cn1c(-c2ccccc2C(O)C(F)(F)F)cc(-c2ccccc2)c1C(=O)O.
What is the InChIKey of 1-methyl-3-phenyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrole-2-carboxylic acid?
The InChIKey is VTZCOQWGYMHXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3/c1-24-16(13-9-5-6-10-14(13)18(25)20(21,22)23)11-15(17(24)19(26)27)12-7-3-2-4-8-12/h2-11,18,25H,1H3,(H,26,27).
What are the key properties of 1-methyl-3-phenyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrole-2-carboxylic acid?
1-methyl-3-phenyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrole-2-carboxylic acid has a molecular weight of 375.35 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 135385703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).