1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C13H11F4N3O4 — CID 166194357

IUPAC1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCC(F)(F)F)C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H11F4N3O4/c14-9-2-1-8(4-10(9)20(23)24)19-5-7(3-11(19)21)12(22)18-6-13(15,16)17/h1-2,4,7H,3,5-6H2,(H,18,22)
InChIKeySVLLKIWMYATEKO-UHFFFAOYSA-N
MW349.24 g/mol
LogP1.77
Rot. Bonds4

About 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 166194357) has the molecular formula C13H11F4N3O4 and a molecular weight of 349.24 g/mol. Its IUPAC name is 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID166194357
Molecular FormulaC13H11F4N3O4
Molecular Weight349.24 g/mol
Exact Mass349.07
IUPAC Name1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCC(F)(F)F)C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H11F4N3O4/c14-9-2-1-8(4-10(9)20(23)24)19-5-7(3-11(19)21)12(22)18-6-13(15,16)17/h1-2,4,7H,3,5-6H2,(H,18,22)
InChIKeySVLLKIWMYATEKO-UHFFFAOYSA-N
XLogP1.77
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 51.77
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

N-[(4-chlorophenyl)methyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55536945
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46538902
1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697806
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolidine-3-carboxamide
CID 55780290
N-cyclooctyl-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46572698
1-(4-fluoro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46538945
N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55537297
N-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46538978
1-(4-methylphenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154055
ethyl 4-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 46538983
1-(4-fluoro-3-nitrophenyl)-N-[3-[(2-methoxyacetyl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 43055957
1-(4-fluoro-3-nitrophenyl)-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-5-oxopyrrolidine-3-carboxamide
CID 55571848

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 166194357) is 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is O=C(NCC(F)(F)F)C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is SVLLKIWMYATEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N3O4/c14-9-2-1-8(4-10(9)20(23)24)19-5-7(3-11(19)21)12(22)18-6-13(15,16)17/h1-2,4,7H,3,5-6H2,(H,18,22).
What are the key properties of 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 349.24 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 166194357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).