N'-but-2-enoyl-N'-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-methoxybenzohydrazide

C23H20F3N3O5 — CID 4281790

IUPACN'-but-2-enoyl-N'-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-methoxybenzohydrazide
SMILESCC=CC(=O)N(NC(=O)c1ccc(OC)cc1)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C23H20F3N3O5/c1-3-5-19(30)29(27-21(32)14-8-10-17(34-2)11-9-14)18-13-20(31)28(22(18)33)16-7-4-6-15(12-16)23(24,25)26/h3-12,18H,13H2,1-2H3,(H,27,32)
InChIKeyAKUKWJQSXMZCAQ-UHFFFAOYSA-N
MW475.42 g/mol
LogP3.10
Rot. Bonds5

About N'-but-2-enoyl-N'-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-methoxybenzohydrazide

N'-but-2-enoyl-N'-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-methoxybenzohydrazide (PubChem CID 4281790) has the molecular formula C23H20F3N3O5 and a molecular weight of 475.42 g/mol. Its IUPAC name is N'-but-2-enoyl-N'-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-but-2-enoyl-N'-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-methoxybenzohydrazide
PubChem CID4281790
Molecular FormulaC23H20F3N3O5
Molecular Weight475.42 g/mol
Exact Mass475.14
IUPAC NameN'-but-2-enoyl-N'-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-methoxybenzohydrazide
SMILESCC=CC(=O)N(NC(=O)c1ccc(OC)cc1)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C23H20F3N3O5/c1-3-5-19(30)29(27-21(32)14-8-10-17(34-2)11-9-14)18-13-20(31)28(22(18)33)16-7-4-6-15(12-16)23(24,25)26/h3-12,18H,13H2,1-2H3,(H,27,32)
InChIKeyAKUKWJQSXMZCAQ-UHFFFAOYSA-N
XLogP3.10
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N'-but-2-enoyl-N'-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide
CID 3396312
N'-benzoyl-4-methoxy-N'-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 3894788
2-fluoro-N'-(4-methoxybenzoyl)-N-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 3975852
N'-but-2-enoyl-N'-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-3-carbohydrazide
CID 3639291
N'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide
CID 4558905
4-methoxy-N-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-phenylacetyl)benzohydrazide
CID 3836875
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N'-(2,2-diphenylacetyl)but-2-enehydrazide
CID 4040999
N'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzohydrazide
CID 4022087
N'-acetyl-N'-[1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide
CID 5019234
N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-propanoylpyridine-3-carbohydrazide
CID 2002874
N'-(4-chlorobenzoyl)-N-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide
CID 3406675
N'-[2-(4-methoxyphenoxy)acetyl]-N-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 3795627

Frequently Asked Questions

What is the IUPAC name of N'-but-2-enoyl-N'-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-methoxybenzohydrazide?
The IUPAC name of N'-but-2-enoyl-N'-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-methoxybenzohydrazide (CID 4281790) is N'-but-2-enoyl-N'-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-methoxybenzohydrazide.
What is the SMILES notation for N'-but-2-enoyl-N'-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-methoxybenzohydrazide?
The canonical SMILES for N'-but-2-enoyl-N'-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-methoxybenzohydrazide is CC=CC(=O)N(NC(=O)c1ccc(OC)cc1)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of N'-but-2-enoyl-N'-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-methoxybenzohydrazide?
The InChIKey is AKUKWJQSXMZCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O5/c1-3-5-19(30)29(27-21(32)14-8-10-17(34-2)11-9-14)18-13-20(31)28(22(18)33)16-7-4-6-15(12-16)23(24,25)26/h3-12,18H,13H2,1-2H3,(H,27,32).
What are the key properties of N'-but-2-enoyl-N'-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-methoxybenzohydrazide?
N'-but-2-enoyl-N'-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-methoxybenzohydrazide has a molecular weight of 475.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-but-2-enoyl-N'-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-methoxybenzohydrazide is sourced from PubChem (CID 4281790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).