1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide

C21H20FN3O4 — CID 46538960

IUPAC1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1cccc2c1CCCC2)C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C21H20FN3O4/c22-17-9-8-15(11-19(17)25(28)29)24-12-14(10-20(24)26)21(27)23-18-7-3-5-13-4-1-2-6-16(13)18/h3,5,7-9,11,14H,1-2,4,6,10,12H2,(H,23,27)
InChIKeyYVXPKQHHPSVUMS-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.60
Rot. Bonds4

About 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide

1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide (PubChem CID 46538960) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide
PubChem CID46538960
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1cccc2c1CCCC2)C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C21H20FN3O4/c22-17-9-8-15(11-19(17)25(28)29)24-12-14(10-20(24)26)21(27)23-18-7-3-5-13-4-1-2-6-16(13)18/h3,5,7-9,11,14H,1-2,4,6,10,12H2,(H,23,27)
InChIKeyYVXPKQHHPSVUMS-UHFFFAOYSA-N
XLogP3.60
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.60
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-[3-chloro-2-(dimethylamino)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55762901
1-(3-methylsulfanylphenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide
CID 16545665
(3S)-1-(3-methoxyphenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide
CID 39983041
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
N-cyclooctyl-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46572698
1-(4-fluoro-3-nitrophenyl)-N-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55900338
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
(3S)-N-(2,3-dichlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056655
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 166194357
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-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide (CID 46538960) is 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide is O=C(Nc1cccc2c1CCCC2)C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide?
The InChIKey is YVXPKQHHPSVUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c22-17-9-8-15(11-19(17)25(28)29)24-12-14(10-20(24)26)21(27)23-18-7-3-5-13-4-1-2-6-16(13)18/h3,5,7-9,11,14H,1-2,4,6,10,12H2,(H,23,27).
What are the key properties of 1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide?
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide has a molecular weight of 397.41 g/mol, XLogP of 3.60, 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-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 46538960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).