N-[(4-chlorophenyl)methyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

C18H15ClFN3O4 — CID 55536945

IUPACN-[(4-chlorophenyl)methyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C18H15ClFN3O4/c19-13-3-1-11(2-4-13)9-21-18(25)12-7-17(24)22(10-12)14-5-6-15(20)16(8-14)23(26)27/h1-6,8,12H,7,9-10H2,(H,21,25)
InChIKeyRSCOPEIVMSTSRH-UHFFFAOYSA-N
MW391.79 g/mol
LogP3.06
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

N-[(4-chlorophenyl)methyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 55536945) has the molecular formula C18H15ClFN3O4 and a molecular weight of 391.79 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID55536945
Molecular FormulaC18H15ClFN3O4
Molecular Weight391.79 g/mol
Exact Mass391.07
IUPAC NameN-[(4-chlorophenyl)methyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C18H15ClFN3O4/c19-13-3-1-11(2-4-13)9-21-18(25)12-7-17(24)22(10-12)14-5-6-15(20)16(8-14)23(26)27/h1-6,8,12H,7,9-10H2,(H,21,25)
InChIKeyRSCOPEIVMSTSRH-UHFFFAOYSA-N
XLogP3.06
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.79
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 166194357
(3R)-1-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 1339975
1-(4-fluoro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46538945
(3R)-N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393635
1-(3,5-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113191135
N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55537297
1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697806
(3R)-N-benzyl-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 754074
(3R)-1-(3-chloro-4-fluorophenyl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 29094993
N-cyclooctyl-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46572698
(3S)-1-(3-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 29094847
N-[(4-chlorophenyl)methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188634

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 55536945) is N-[(4-chlorophenyl)methyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is O=C(NCc1ccc(Cl)cc1)C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is RSCOPEIVMSTSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O4/c19-13-3-1-11(2-4-13)9-21-18(25)12-7-17(24)22(10-12)14-5-6-15(20)16(8-14)23(26)27/h1-6,8,12H,7,9-10H2,(H,21,25).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
N-[(4-chlorophenyl)methyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 391.79 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55536945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).