N-[3-(3,4-dichlorophenyl)propyl]-1-[(2,6-difluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide

C21H18Cl2F2N2O3 — CID 89489324

IUPACN-[3-(3,4-dichlorophenyl)propyl]-1-[(2,6-difluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
SMILESO=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(Cc2c(F)cccc2F)C1
InChIInChI=1S/C21H18Cl2F2N2O3/c22-15-7-6-12(9-16(15)23)3-2-8-26-20(29)14-11-27(21(30)19(14)28)10-13-17(24)4-1-5-18(13)25/h1,4-7,9,28H,2-3,8,10-11H2,(H,26,29)
InChIKeyWIQNADUFDHBETB-UHFFFAOYSA-N
MW455.29 g/mol
LogP4.17
Rot. Bonds7

About N-[3-(3,4-dichlorophenyl)propyl]-1-[(2,6-difluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide

N-[3-(3,4-dichlorophenyl)propyl]-1-[(2,6-difluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 89489324) has the molecular formula C21H18Cl2F2N2O3 and a molecular weight of 455.29 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)propyl]-1-[(2,6-difluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)propyl]-1-[(2,6-difluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID89489324
Molecular FormulaC21H18Cl2F2N2O3
Molecular Weight455.29 g/mol
Exact Mass454.07
IUPAC NameN-[3-(3,4-dichlorophenyl)propyl]-1-[(2,6-difluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
SMILESO=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(Cc2c(F)cccc2F)C1
InChIInChI=1S/C21H18Cl2F2N2O3/c22-15-7-6-12(9-16(15)23)3-2-8-26-20(29)14-11-27(21(30)19(14)28)10-13-17(24)4-1-5-18(13)25/h1,4-7,9,28H,2-3,8,10-11H2,(H,26,29)
InChIKeyWIQNADUFDHBETB-UHFFFAOYSA-N
XLogP4.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.29
LogP ≤ 54.17
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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Related Compounds

N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(5-methylhexyl)-5-oxo-2H-pyrrole-3-carboxamide
CID 158847179
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-1-(2-phenoxyethyl)-2H-pyrrole-3-carboxamide
CID 71515507
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-1-[(2S)-2-phenylpropyl]-2H-pyrrole-3-carboxamide
CID 90302376
1-[2-[acetyl(methyl)amino]ethyl]-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 118014439
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-3-carboxamide
CID 89489395
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[2-[4-(1-hydroxyethenyl)phenyl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide
CID 90306376
N-[3-(3,4-dichlorophenyl)propyl]-1-[3-(diethylamino)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 89489429
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(4-methylphenoxy)propyl]-5-oxo-2H-pyrrole-3-carboxamide
CID 90314727
N-[3-(3,4-dichlorophenyl)propyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 90302353
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxamide
CID 90306327
N-[4-(3,4-dichlorophenyl)butan-2-yl]-1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 86728184
1-ethyl-4-hydroxy-5-oxo-N-[3-(3-sulfamoylphenyl)propyl]-2H-pyrrole-3-carboxamide
CID 90314977

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-1-[(2,6-difluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-1-[(2,6-difluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide (CID 89489324) is N-[3-(3,4-dichlorophenyl)propyl]-1-[(2,6-difluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)propyl]-1-[(2,6-difluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)propyl]-1-[(2,6-difluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide is O=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(Cc2c(F)cccc2F)C1.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)propyl]-1-[(2,6-difluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is WIQNADUFDHBETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F2N2O3/c22-15-7-6-12(9-16(15)23)3-2-8-26-20(29)14-11-27(21(30)19(14)28)10-13-17(24)4-1-5-18(13)25/h1,4-7,9,28H,2-3,8,10-11H2,(H,26,29).
What are the key properties of N-[3-(3,4-dichlorophenyl)propyl]-1-[(2,6-difluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
N-[3-(3,4-dichlorophenyl)propyl]-1-[(2,6-difluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 455.29 g/mol, XLogP of 4.17, 7 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-[(2,6-difluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 89489324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).