N-[3-(3,4-dichlorophenyl)propyl]-1-[2-(2-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide

C22H21Cl2FN2O3 — CID 89489430

IUPACN-[3-(3,4-dichlorophenyl)propyl]-1-[2-(2-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
SMILESO=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(CCc2ccccc2F)C1
InChIInChI=1S/C22H21Cl2FN2O3/c23-17-8-7-14(12-18(17)24)4-3-10-26-21(29)16-13-27(22(30)20(16)28)11-9-15-5-1-2-6-19(15)25/h1-2,5-8,12,28H,3-4,9-11,13H2,(H,26,29)
InChIKeyYDIIJQSAODZMPV-UHFFFAOYSA-N
MW451.33 g/mol
LogP4.08
Rot. Bonds8

About N-[3-(3,4-dichlorophenyl)propyl]-1-[2-(2-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide

N-[3-(3,4-dichlorophenyl)propyl]-1-[2-(2-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 89489430) has the molecular formula C22H21Cl2FN2O3 and a molecular weight of 451.33 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)propyl]-1-[2-(2-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)propyl]-1-[2-(2-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID89489430
Molecular FormulaC22H21Cl2FN2O3
Molecular Weight451.33 g/mol
Exact Mass450.09
IUPAC NameN-[3-(3,4-dichlorophenyl)propyl]-1-[2-(2-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
SMILESO=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(CCc2ccccc2F)C1
InChIInChI=1S/C22H21Cl2FN2O3/c23-17-8-7-14(12-18(17)24)4-3-10-26-21(29)16-13-27(22(30)20(16)28)11-9-15-5-1-2-6-19(15)25/h1-2,5-8,12,28H,3-4,9-11,13H2,(H,26,29)
InChIKeyYDIIJQSAODZMPV-UHFFFAOYSA-N
XLogP4.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-1-[2-(2-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-1-[2-(2-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide (CID 89489430) is N-[3-(3,4-dichlorophenyl)propyl]-1-[2-(2-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)propyl]-1-[2-(2-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)propyl]-1-[2-(2-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide is O=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(CCc2ccccc2F)C1.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)propyl]-1-[2-(2-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is YDIIJQSAODZMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN2O3/c23-17-8-7-14(12-18(17)24)4-3-10-26-21(29)16-13-27(22(30)20(16)28)11-9-15-5-1-2-6-19(15)25/h1-2,5-8,12,28H,3-4,9-11,13H2,(H,26,29).
What are the key properties of N-[3-(3,4-dichlorophenyl)propyl]-1-[2-(2-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
N-[3-(3,4-dichlorophenyl)propyl]-1-[2-(2-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 451.33 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dichlorophenyl)propyl]-1-[2-(2-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 89489430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).