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

C22H21Cl2FN2O3 — CID 90302353

IUPACN-[3-(3,4-dichlorophenyl)propyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
SMILESC[C@@H](c1ccc(F)cc1)N1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(O)C1=O
InChIInChI=1S/C22H21Cl2FN2O3/c1-13(15-5-7-16(25)8-6-15)27-12-17(20(28)22(27)30)21(29)26-10-2-3-14-4-9-18(23)19(24)11-14/h4-9,11,13,28H,2-3,10,12H2,1H3,(H,26,29)/t13-/m0/s1
InChIKeyZHFUPLLLRLXIHM-ZDUSSCGKSA-N
MW451.33 g/mol
LogP4.60
Rot. Bonds7

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

N-[3-(3,4-dichlorophenyl)propyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 90302353) 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-[(1S)-1-(4-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)propyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID90302353
Molecular FormulaC22H21Cl2FN2O3
Molecular Weight451.33 g/mol
Exact Mass450.09
IUPAC NameN-[3-(3,4-dichlorophenyl)propyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
SMILESC[C@@H](c1ccc(F)cc1)N1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(O)C1=O
InChIInChI=1S/C22H21Cl2FN2O3/c1-13(15-5-7-16(25)8-6-15)27-12-17(20(28)22(27)30)21(29)26-10-2-3-14-4-9-18(23)19(24)11-14/h4-9,11,13,28H,2-3,10,12H2,1H3,(H,26,29)/t13-/m0/s1
InChIKeyZHFUPLLLRLXIHM-ZDUSSCGKSA-N
XLogP4.60
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 54.60
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-[(1S)-1-(4-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide (CID 90302353) is N-[3-(3,4-dichlorophenyl)propyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)propyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)propyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide is C[C@@H](c1ccc(F)cc1)N1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(O)C1=O.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)propyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is ZHFUPLLLRLXIHM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21Cl2FN2O3/c1-13(15-5-7-16(25)8-6-15)27-12-17(20(28)22(27)30)21(29)26-10-2-3-14-4-9-18(23)19(24)11-14/h4-9,11,13,28H,2-3,10,12H2,1H3,(H,26,29)/t13-/m0/s1.
What are the key properties of N-[3-(3,4-dichlorophenyl)propyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide?
N-[3-(3,4-dichlorophenyl)propyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 451.33 g/mol, XLogP of 4.60, 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-[(1S)-1-(4-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 90302353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).