[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C20H14Cl3FN2O3 — CID 2385461

IUPAC[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H14Cl3FN2O3/c1-10-7-14(11(2)26(10)13-5-3-12(24)4-6-13)16(27)9-29-20(28)19-18(23)17(22)15(21)8-25-19/h3-8H,9H2,1-2H3
InChIKeyNMOAZTWPBUOUER-UHFFFAOYSA-N
MW455.70 g/mol
LogP5.63
Rot. Bonds5

About [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 2385461) has the molecular formula C20H14Cl3FN2O3 and a molecular weight of 455.70 g/mol. Its IUPAC name is [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID2385461
Molecular FormulaC20H14Cl3FN2O3
Molecular Weight455.70 g/mol
Exact Mass454.01
IUPAC Name[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H14Cl3FN2O3/c1-10-7-14(11(2)26(10)13-5-3-12(24)4-6-13)16(27)9-29-20(28)19-18(23)17(22)15(21)8-25-19/h3-8H,9H2,1-2H3
InChIKeyNMOAZTWPBUOUER-UHFFFAOYSA-N
XLogP5.63
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.70
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 2385461) is [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is Cc1cc(C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is NMOAZTWPBUOUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl3FN2O3/c1-10-7-14(11(2)26(10)13-5-3-12(24)4-6-13)16(27)9-29-20(28)19-18(23)17(22)15(21)8-25-19/h3-8H,9H2,1-2H3.
What are the key properties of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 455.70 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 2385461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).