2-bromo-N'-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]benzohydrazide

C18H17BrF3N3O3 — CID 24665023

IUPAC2-bromo-N'-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]benzohydrazide
SMILESCN(CC(=O)NNC(=O)c1ccccc1Br)Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C18H17BrF3N3O3/c1-25(10-12-6-2-5-9-15(12)28-18(20,21)22)11-16(26)23-24-17(27)13-7-3-4-8-14(13)19/h2-9H,10-11H2,1H3,(H,23,26)(H,24,27)
InChIKeyXEBMODUJIUNSIN-UHFFFAOYSA-N
MW460.25 g/mol
LogP3.24
Rot. Bonds6

About 2-bromo-N'-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]benzohydrazide

2-bromo-N'-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]benzohydrazide (PubChem CID 24665023) has the molecular formula C18H17BrF3N3O3 and a molecular weight of 460.25 g/mol. Its IUPAC name is 2-bromo-N'-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]benzohydrazide.

Molecular Properties

Compound Name2-bromo-N'-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]benzohydrazide
PubChem CID24665023
Molecular FormulaC18H17BrF3N3O3
Molecular Weight460.25 g/mol
Exact Mass459.04
IUPAC Name2-bromo-N'-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]benzohydrazide
SMILESCN(CC(=O)NNC(=O)c1ccccc1Br)Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C18H17BrF3N3O3/c1-25(10-12-6-2-5-9-15(12)28-18(20,21)22)11-16(26)23-24-17(27)13-7-3-4-8-14(13)19/h2-9H,10-11H2,1H3,(H,23,26)(H,24,27)
InChIKeyXEBMODUJIUNSIN-UHFFFAOYSA-N
XLogP3.24
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.25
LogP ≤ 53.24
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

2-[(2,3-dimethoxyphenyl)methyl-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 24566367
N-(2-chlorophenyl)-2-[methyl-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]amino]acetamide
CID 32540434
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetamide
CID 24665168
N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetamide
CID 24665083
2-(2-methoxyethoxy)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 55997231
2-[methyl-[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]amino]-N-propylacetamide
CID 24566510
2-bromo-N'-[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]acetyl]benzohydrazide
CID 8711569
N-[(4-methoxyphenyl)methyl]-N-methyl-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetamide
CID 78845785
N-(2-cyclopentylpyrazol-3-yl)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetamide
CID 24665106
2-[(2-bromophenyl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 26600898
1-(2-bromophenyl)-2-[(2-chlorophenyl)methyl-methylamino]ethanone
CID 60650724
[[2-[2-(trifluoromethoxy)phenyl]acetyl]amino]thiourea
CID 87565512

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]benzohydrazide?
The IUPAC name of 2-bromo-N'-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]benzohydrazide (CID 24665023) is 2-bromo-N'-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]benzohydrazide.
What is the SMILES notation for 2-bromo-N'-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]benzohydrazide?
The canonical SMILES for 2-bromo-N'-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]benzohydrazide is CN(CC(=O)NNC(=O)c1ccccc1Br)Cc1ccccc1OC(F)(F)F.
What is the InChIKey of 2-bromo-N'-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]benzohydrazide?
The InChIKey is XEBMODUJIUNSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF3N3O3/c1-25(10-12-6-2-5-9-15(12)28-18(20,21)22)11-16(26)23-24-17(27)13-7-3-4-8-14(13)19/h2-9H,10-11H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 2-bromo-N'-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]benzohydrazide?
2-bromo-N'-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]benzohydrazide has a molecular weight of 460.25 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-[2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]benzohydrazide is sourced from PubChem (CID 24665023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).