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

C18H15ClFN3O4 — CID 16918709

IUPAC2-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide
SMILESO=C(NCC1CC(=O)N(c2ccc(F)cc2)C1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H15ClFN3O4/c19-16-6-5-14(23(26)27)8-15(16)18(25)21-9-11-7-17(24)22(10-11)13-3-1-12(20)2-4-13/h1-6,8,11H,7,9-10H2,(H,21,25)
InChIKeySYRALUWUNSWTBW-UHFFFAOYSA-N
MW391.79 g/mol
LogP3.17
Rot. Bonds5

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

2-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide (PubChem CID 16918709) has the molecular formula C18H15ClFN3O4 and a molecular weight of 391.79 g/mol. Its IUPAC name is 2-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide
PubChem CID16918709
Molecular FormulaC18H15ClFN3O4
Molecular Weight391.79 g/mol
Exact Mass391.07
IUPAC Name2-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide
SMILESO=C(NCC1CC(=O)N(c2ccc(F)cc2)C1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H15ClFN3O4/c19-16-6-5-14(23(26)27)8-15(16)18(25)21-9-11-7-17(24)22(10-11)13-3-1-12(20)2-4-13/h1-6,8,11H,7,9-10H2,(H,21,25)
InChIKeySYRALUWUNSWTBW-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'}

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Related Compounds

2-chloro-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide
CID 16918405
2,5-dichloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918699
5-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzamide
CID 16918708
N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-iodobenzamide
CID 16918695
3-nitro-N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 16918248
N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-4-nitrobenzenesulfonamide
CID 16919680
N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-fluorobenzamide
CID 40896342
N-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methoxybenzamide
CID 40895555
2-chloro-5-nitro-N-(thian-4-ylmethyl)benzamide
CID 115625147
N-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]cyclopropanecarboxamide
CID 40805232
N-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]propanamide
CID 40805226
4-tert-butyl-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918670

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide (CID 16918709) is 2-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide is O=C(NCC1CC(=O)N(c2ccc(F)cc2)C1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide?
The InChIKey is SYRALUWUNSWTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O4/c19-16-6-5-14(23(26)27)8-15(16)18(25)21-9-11-7-17(24)22(10-11)13-3-1-12(20)2-4-13/h1-6,8,11H,7,9-10H2,(H,21,25).
What are the key properties of 2-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide?
2-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-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 2-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide is sourced from PubChem (CID 16918709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).