4-acetyl-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide

C16H16F2N2O3 — CID 111912024

IUPAC4-acetyl-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide
SMILESCC(=O)c1cc(C(=O)NCC(O)c2c(F)cccc2F)n(C)c1
InChIInChI=1S/C16H16F2N2O3/c1-9(21)10-6-13(20(2)8-10)16(23)19-7-14(22)15-11(17)4-3-5-12(15)18/h3-6,8,14,22H,7H2,1-2H3,(H,19,23)
InChIKeyZRVUSVBEHHFKJG-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.97
Rot. Bonds5

About 4-acetyl-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide

4-acetyl-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide (PubChem CID 111912024) has the molecular formula C16H16F2N2O3 and a molecular weight of 322.31 g/mol. Its IUPAC name is 4-acetyl-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide
PubChem CID111912024
Molecular FormulaC16H16F2N2O3
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name4-acetyl-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide
SMILESCC(=O)c1cc(C(=O)NCC(O)c2c(F)cccc2F)n(C)c1
InChIInChI=1S/C16H16F2N2O3/c1-9(21)10-6-13(20(2)8-10)16(23)19-7-14(22)15-11(17)4-3-5-12(15)18/h3-6,8,14,22H,7H2,1-2H3,(H,19,23)
InChIKeyZRVUSVBEHHFKJG-UHFFFAOYSA-N
XLogP1.97
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide (CID 111912024) is 4-acetyl-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide is CC(=O)c1cc(C(=O)NCC(O)c2c(F)cccc2F)n(C)c1.
What is the InChIKey of 4-acetyl-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is ZRVUSVBEHHFKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O3/c1-9(21)10-6-13(20(2)8-10)16(23)19-7-14(22)15-11(17)4-3-5-12(15)18/h3-6,8,14,22H,7H2,1-2H3,(H,19,23).
What are the key properties of 4-acetyl-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide?
4-acetyl-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 322.31 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 111912024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).