1-(2-fluoro-4-methylphenyl)-N'-[2-(4-fluorophenoxy)propanoyl]-5-oxopyrrolidine-3-carbohydrazide

C21H21F2N3O4 — CID 46407999

IUPAC1-(2-fluoro-4-methylphenyl)-N'-[2-(4-fluorophenoxy)propanoyl]-5-oxopyrrolidine-3-carbohydrazide
SMILESCc1ccc(N2CC(C(=O)NNC(=O)C(C)Oc3ccc(F)cc3)CC2=O)c(F)c1
InChIInChI=1S/C21H21F2N3O4/c1-12-3-8-18(17(23)9-12)26-11-14(10-19(26)27)21(29)25-24-20(28)13(2)30-16-6-4-15(22)5-7-16/h3-9,13-14H,10-11H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyFEFORUWOWOUQQL-UHFFFAOYSA-N
MW417.41 g/mol
LogP2.24
Rot. Bonds5

About 1-(2-fluoro-4-methylphenyl)-N'-[2-(4-fluorophenoxy)propanoyl]-5-oxopyrrolidine-3-carbohydrazide

1-(2-fluoro-4-methylphenyl)-N'-[2-(4-fluorophenoxy)propanoyl]-5-oxopyrrolidine-3-carbohydrazide (PubChem CID 46407999) has the molecular formula C21H21F2N3O4 and a molecular weight of 417.41 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylphenyl)-N'-[2-(4-fluorophenoxy)propanoyl]-5-oxopyrrolidine-3-carbohydrazide.

Molecular Properties

Compound Name1-(2-fluoro-4-methylphenyl)-N'-[2-(4-fluorophenoxy)propanoyl]-5-oxopyrrolidine-3-carbohydrazide
PubChem CID46407999
Molecular FormulaC21H21F2N3O4
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC Name1-(2-fluoro-4-methylphenyl)-N'-[2-(4-fluorophenoxy)propanoyl]-5-oxopyrrolidine-3-carbohydrazide
SMILESCc1ccc(N2CC(C(=O)NNC(=O)C(C)Oc3ccc(F)cc3)CC2=O)c(F)c1
InChIInChI=1S/C21H21F2N3O4/c1-12-3-8-18(17(23)9-12)26-11-14(10-19(26)27)21(29)25-24-20(28)13(2)30-16-6-4-15(22)5-7-16/h3-9,13-14H,10-11H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyFEFORUWOWOUQQL-UHFFFAOYSA-N
XLogP2.24
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-difluorophenyl)-N'-(2-naphthalen-2-yloxypropanoyl)-5-oxopyrrolidine-3-carbohydrazide
CID 55616525
N'-[2-(4-fluorophenoxy)propanoyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 55559454
1-cyclopentyl-N'-[2-(4-fluorophenoxy)propanoyl]-5-oxopyrrolidine-3-carbohydrazide
CID 51276378
(3S)-1-(2-fluoro-4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 95126966
N-(3,5-dimethoxyphenyl)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55604531
1-(2-fluoro-4-methylphenyl)-N-(3-hydroxybutyl)-5-oxopyrrolidine-3-carboxamide
CID 111429196
(3R)-1-(2-fluoro-4-methylphenyl)-N-(4-hydroxy-2-propan-2-yloxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 100642673
methyl 3-[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
CID 55995689
1-(2-fluoro-4-methylphenyl)-N-[4-(4-methylphenoxy)butyl]-5-oxopyrrolidine-3-carboxamide
CID 55751672
1-(2-fluoro-4-methylphenyl)-N-[2-(2-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 55606546
N'-[2-(4-methylphenoxy)propanoyl]cyclopropanecarbohydrazide
CID 51165989
tert-butyl N-[2-[[(3S)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate
CID 52536326

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylphenyl)-N'-[2-(4-fluorophenoxy)propanoyl]-5-oxopyrrolidine-3-carbohydrazide?
The IUPAC name of 1-(2-fluoro-4-methylphenyl)-N'-[2-(4-fluorophenoxy)propanoyl]-5-oxopyrrolidine-3-carbohydrazide (CID 46407999) is 1-(2-fluoro-4-methylphenyl)-N'-[2-(4-fluorophenoxy)propanoyl]-5-oxopyrrolidine-3-carbohydrazide.
What is the SMILES notation for 1-(2-fluoro-4-methylphenyl)-N'-[2-(4-fluorophenoxy)propanoyl]-5-oxopyrrolidine-3-carbohydrazide?
The canonical SMILES for 1-(2-fluoro-4-methylphenyl)-N'-[2-(4-fluorophenoxy)propanoyl]-5-oxopyrrolidine-3-carbohydrazide is Cc1ccc(N2CC(C(=O)NNC(=O)C(C)Oc3ccc(F)cc3)CC2=O)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-methylphenyl)-N'-[2-(4-fluorophenoxy)propanoyl]-5-oxopyrrolidine-3-carbohydrazide?
The InChIKey is FEFORUWOWOUQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O4/c1-12-3-8-18(17(23)9-12)26-11-14(10-19(26)27)21(29)25-24-20(28)13(2)30-16-6-4-15(22)5-7-16/h3-9,13-14H,10-11H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 1-(2-fluoro-4-methylphenyl)-N'-[2-(4-fluorophenoxy)propanoyl]-5-oxopyrrolidine-3-carbohydrazide?
1-(2-fluoro-4-methylphenyl)-N'-[2-(4-fluorophenoxy)propanoyl]-5-oxopyrrolidine-3-carbohydrazide has a molecular weight of 417.41 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methylphenyl)-N'-[2-(4-fluorophenoxy)propanoyl]-5-oxopyrrolidine-3-carbohydrazide is sourced from PubChem (CID 46407999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).