3,4-dimethoxy-N-[2-oxo-2-[2-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydrazinyl]ethyl]benzamide

C20H20F3N3O5 — CID 123434441

IUPAC3,4-dimethoxy-N-[2-oxo-2-[2-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydrazinyl]ethyl]benzamide
SMILESCOc1cccc(C(=NNC(=O)CNC(=O)c2ccc(OC)c(OC)c2)C(F)(F)F)c1
InChIInChI=1S/C20H20F3N3O5/c1-29-14-6-4-5-12(9-14)18(20(21,22)23)26-25-17(27)11-24-19(28)13-7-8-15(30-2)16(10-13)31-3/h4-10H,11H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyINSDHYHZEFYUQQ-UHFFFAOYSA-N
MW439.39 g/mol
LogP2.53
Rot. Bonds8

About 3,4-dimethoxy-N-[2-oxo-2-[2-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydrazinyl]ethyl]benzamide

3,4-dimethoxy-N-[2-oxo-2-[2-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydrazinyl]ethyl]benzamide (PubChem CID 123434441) has the molecular formula C20H20F3N3O5 and a molecular weight of 439.39 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-oxo-2-[2-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydrazinyl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[2-oxo-2-[2-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydrazinyl]ethyl]benzamide
PubChem CID123434441
Molecular FormulaC20H20F3N3O5
Molecular Weight439.39 g/mol
Exact Mass439.14
IUPAC Name3,4-dimethoxy-N-[2-oxo-2-[2-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydrazinyl]ethyl]benzamide
SMILESCOc1cccc(C(=NNC(=O)CNC(=O)c2ccc(OC)c(OC)c2)C(F)(F)F)c1
InChIInChI=1S/C20H20F3N3O5/c1-29-14-6-4-5-12(9-14)18(20(21,22)23)26-25-17(27)11-24-19(28)13-7-8-15(30-2)16(10-13)31-3/h4-10H,11H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyINSDHYHZEFYUQQ-UHFFFAOYSA-N
XLogP2.53
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2E)-2-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6322344
3,4-dimethoxy-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 51166529
N-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136732655
N-[2-[2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3986823
N-[2-[2-[1-(furan-2-yl)ethylidene]hydrazinyl]-2-oxoethyl]-3-methoxybenzamide
CID 3273418
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 8521806
methyl 4-[[2-[(3-methoxybenzoyl)amino]acetyl]amino]benzoate
CID 26583191
N-[2-[2-[(2-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3630521
N-[2-[2-[(2,5-diphenylthiophen-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 123515128
N-[2-[(2Z)-2-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;N-[2-[(2E)-2-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 144580060
(5-acetyl-2-methoxyphenyl)methyl 2-[(3-methoxybenzoyl)amino]acetate
CID 7882051
3,4-dimethoxy-N-[2-oxo-2-[(2E)-2-(1-quinolin-4-ylethylidene)hydrazinyl]ethyl]benzamide
CID 90061604

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[2-oxo-2-[2-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydrazinyl]ethyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[2-oxo-2-[2-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydrazinyl]ethyl]benzamide (CID 123434441) is 3,4-dimethoxy-N-[2-oxo-2-[2-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydrazinyl]ethyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[2-oxo-2-[2-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydrazinyl]ethyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[2-oxo-2-[2-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydrazinyl]ethyl]benzamide is COc1cccc(C(=NNC(=O)CNC(=O)c2ccc(OC)c(OC)c2)C(F)(F)F)c1.
What is the InChIKey of 3,4-dimethoxy-N-[2-oxo-2-[2-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydrazinyl]ethyl]benzamide?
The InChIKey is INSDHYHZEFYUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O5/c1-29-14-6-4-5-12(9-14)18(20(21,22)23)26-25-17(27)11-24-19(28)13-7-8-15(30-2)16(10-13)31-3/h4-10H,11H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of 3,4-dimethoxy-N-[2-oxo-2-[2-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydrazinyl]ethyl]benzamide?
3,4-dimethoxy-N-[2-oxo-2-[2-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydrazinyl]ethyl]benzamide has a molecular weight of 439.39 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[2-oxo-2-[2-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydrazinyl]ethyl]benzamide is sourced from PubChem (CID 123434441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).