5-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzamide

C18H15ClFN3O4 — CID 16918708

IUPAC5-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzamide
SMILESO=C(NCC1CC(=O)N(c2ccc(F)cc2)C1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H15ClFN3O4/c19-12-1-6-16(23(26)27)15(8-12)18(25)21-9-11-7-17(24)22(10-11)14-4-2-13(20)3-5-14/h1-6,8,11H,7,9-10H2,(H,21,25)
InChIKeyZCUBYUVYSRVMEZ-UHFFFAOYSA-N
MW391.79 g/mol
LogP3.17
Rot. Bonds5

About 5-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzamide

5-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzamide (PubChem CID 16918708) has the molecular formula C18H15ClFN3O4 and a molecular weight of 391.79 g/mol. Its IUPAC name is 5-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzamide
PubChem CID16918708
Molecular FormulaC18H15ClFN3O4
Molecular Weight391.79 g/mol
Exact Mass391.07
IUPAC Name5-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzamide
SMILESO=C(NCC1CC(=O)N(c2ccc(F)cc2)C1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H15ClFN3O4/c19-12-1-6-16(23(26)27)15(8-12)18(25)21-9-11-7-17(24)22(10-11)14-4-2-13(20)3-5-14/h1-6,8,11H,7,9-10H2,(H,21,25)
InChIKeyZCUBYUVYSRVMEZ-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
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'}

Analyze 5-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dichloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918699
2-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide
CID 16918709
N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-fluorobenzamide
CID 40896342
N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-iodobenzamide
CID 16918695
1-(4-chlorophenyl)-3-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913146
1-[(4-chlorophenyl)methyl]-3-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913218
2-chloro-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide
CID 16918405
N-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methoxybenzamide
CID 40895555
2-(2,4-dichlorophenoxy)-N-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 40895841
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-fluorophenoxy)acetamide
CID 16918888
N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-3-nitrobenzamide
CID 16918402
N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide
CID 16919698

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzamide (CID 16918708) is 5-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzamide is O=C(NCC1CC(=O)N(c2ccc(F)cc2)C1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzamide?
The InChIKey is ZCUBYUVYSRVMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O4/c19-12-1-6-16(23(26)27)15(8-12)18(25)21-9-11-7-17(24)22(10-11)14-4-2-13(20)3-5-14/h1-6,8,11H,7,9-10H2,(H,21,25).
What are the key properties of 5-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzamide?
5-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzamide has a molecular weight of 391.79 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzamide is sourced from PubChem (CID 16918708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).