1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolidine-3-carboxamide

C18H14F4N4O5 — CID 55780290

IUPAC1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(OCC(F)(F)F)nc1)C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C18H14F4N4O5/c19-13-3-2-12(6-14(13)26(29)30)25-8-10(5-16(25)27)17(28)24-11-1-4-15(23-7-11)31-9-18(20,21)22/h1-4,6-7,10H,5,8-9H2,(H,24,28)
InChIKeyQNCNHEWDZKVJKQ-UHFFFAOYSA-N
MW442.33 g/mol
LogP3.06
Rot. Bonds6

About 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolidine-3-carboxamide

1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolidine-3-carboxamide (PubChem CID 55780290) has the molecular formula C18H14F4N4O5 and a molecular weight of 442.33 g/mol. Its IUPAC name is 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolidine-3-carboxamide
PubChem CID55780290
Molecular FormulaC18H14F4N4O5
Molecular Weight442.33 g/mol
Exact Mass442.09
IUPAC Name1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(OCC(F)(F)F)nc1)C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C18H14F4N4O5/c19-13-3-2-12(6-14(13)26(29)30)25-8-10(5-16(25)27)17(28)24-11-1-4-15(23-7-11)31-9-18(20,21)22/h1-4,6-7,10H,5,8-9H2,(H,24,28)
InChIKeyQNCNHEWDZKVJKQ-UHFFFAOYSA-N
XLogP3.06
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46538902
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 166194357
N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55785851
N-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46538978
ethyl 4-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 46538983
1-(4-fluoro-3-nitrophenyl)-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55671788
1-(4-fluoro-3-nitrophenyl)-N-[3-[(2-methoxyacetyl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 43055957
N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55673289
N-cyclooctyl-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46572698
(3S)-N-(4-chlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056619
(3R)-1-(2-ethoxyphenyl)-N-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9212041
1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697806

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolidine-3-carboxamide (CID 55780290) is 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolidine-3-carboxamide is O=C(Nc1ccc(OCC(F)(F)F)nc1)C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolidine-3-carboxamide?
The InChIKey is QNCNHEWDZKVJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N4O5/c19-13-3-2-12(6-14(13)26(29)30)25-8-10(5-16(25)27)17(28)24-11-1-4-15(23-7-11)31-9-18(20,21)22/h1-4,6-7,10H,5,8-9H2,(H,24,28).
What are the key properties of 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolidine-3-carboxamide?
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolidine-3-carboxamide has a molecular weight of 442.33 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 55780290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).