N-[3-chloro-2-(dimethylamino)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

C19H18ClFN4O4 — CID 55762901

IUPACN-[3-chloro-2-(dimethylamino)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCN(C)c1c(Cl)cccc1NC(=O)C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C19H18ClFN4O4/c1-23(2)18-13(20)4-3-5-15(18)22-19(27)11-8-17(26)24(10-11)12-6-7-14(21)16(9-12)25(28)29/h3-7,9,11H,8,10H2,1-2H3,(H,22,27)
InChIKeyKZHVWNOYMIMLRF-UHFFFAOYSA-N
MW420.83 g/mol
LogP3.44
Rot. Bonds5

About N-[3-chloro-2-(dimethylamino)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

N-[3-chloro-2-(dimethylamino)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 55762901) has the molecular formula C19H18ClFN4O4 and a molecular weight of 420.83 g/mol. Its IUPAC name is N-[3-chloro-2-(dimethylamino)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-2-(dimethylamino)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID55762901
Molecular FormulaC19H18ClFN4O4
Molecular Weight420.83 g/mol
Exact Mass420.10
IUPAC NameN-[3-chloro-2-(dimethylamino)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCN(C)c1c(Cl)cccc1NC(=O)C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C19H18ClFN4O4/c1-23(2)18-13(20)4-3-5-15(18)22-19(27)11-8-17(26)24(10-11)12-6-7-14(21)16(9-12)25(28)29/h3-7,9,11H,8,10H2,1-2H3,(H,22,27)
InChIKeyKZHVWNOYMIMLRF-UHFFFAOYSA-N
XLogP3.44
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.83
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide
CID 46538960
(3S)-N-(2,3-dichlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056655
1-(4-fluoro-3-nitrophenyl)-N-[2-[(3-methylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55571396
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55670106
(3S)-1-(3-chlorophenyl)-N-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 51935639
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46538902
(3S)-1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide
CID 25496965
N-[(4-chlorophenyl)methyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55536945
1-(4-fluoro-3-nitrophenyl)-N-[3-[(2-methoxyacetyl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 43055957
N-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46538978
1-(4-fluoro-3-nitrophenyl)-N-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55900338
1-(3-chloro-4-fluorophenyl)-N-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17225383

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(dimethylamino)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[3-chloro-2-(dimethylamino)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 55762901) is N-[3-chloro-2-(dimethylamino)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-chloro-2-(dimethylamino)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-chloro-2-(dimethylamino)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is CN(C)c1c(Cl)cccc1NC(=O)C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1.
What is the InChIKey of N-[3-chloro-2-(dimethylamino)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KZHVWNOYMIMLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O4/c1-23(2)18-13(20)4-3-5-15(18)22-19(27)11-8-17(26)24(10-11)12-6-7-14(21)16(9-12)25(28)29/h3-7,9,11H,8,10H2,1-2H3,(H,22,27).
What are the key properties of N-[3-chloro-2-(dimethylamino)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
N-[3-chloro-2-(dimethylamino)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 420.83 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(dimethylamino)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55762901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).