N'-[2-(2,5-dimethylphenoxy)acetyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetohydrazide

C20H19F3N4O3 — CID 27568841

IUPACN'-[2-(2,5-dimethylphenoxy)acetyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetohydrazide
SMILESCc1ccc(C)c(OCC(=O)NNC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1
InChIInChI=1S/C20H19F3N4O3/c1-12-7-8-13(2)16(9-12)30-11-18(29)26-25-17(28)10-27-15-6-4-3-5-14(15)24-19(27)20(21,22)23/h3-9H,10-11H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyVVVMREBJBMSLRT-UHFFFAOYSA-N
MW420.39 g/mol
LogP2.90
Rot. Bonds5

About N'-[2-(2,5-dimethylphenoxy)acetyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetohydrazide

N'-[2-(2,5-dimethylphenoxy)acetyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetohydrazide (PubChem CID 27568841) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is N'-[2-(2,5-dimethylphenoxy)acetyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetohydrazide.

Molecular Properties

Compound NameN'-[2-(2,5-dimethylphenoxy)acetyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetohydrazide
PubChem CID27568841
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC NameN'-[2-(2,5-dimethylphenoxy)acetyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetohydrazide
SMILESCc1ccc(C)c(OCC(=O)NNC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1
InChIInChI=1S/C20H19F3N4O3/c1-12-7-8-13(2)16(9-12)30-11-18(29)26-25-17(28)10-27-15-6-4-3-5-14(15)24-19(27)20(21,22)23/h3-9H,10-11H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyVVVMREBJBMSLRT-UHFFFAOYSA-N
XLogP2.90
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N'-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]butanehydrazide
CID 9417778
N-(2-fluoro-5-methylphenyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 40723406
N'-but-1-en-2-yl-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetohydrazide
CID 7043891
N-[(E)-(2,4-dimethylphenyl)methylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 42996927
(5-methyl-2-propan-2-ylphenyl) 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 3803052
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 4879221
methyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate
CID 16986685
ethyl 2-[2-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]benzimidazol-1-yl]acetate
CID 16971379
N-(3-methyl-2-pyridinyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 39951951
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetohydrazide
CID 35804088
2-(2,5-dimethylphenoxy)-N-[(1-prop-2-ynylbenzimidazol-2-yl)methyl]acetamide
CID 16971234
N-[2-(1-butylbenzimidazol-2-yl)ethyl]-2-(2,5-dimethylphenoxy)acetamide
CID 16978605

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,5-dimethylphenoxy)acetyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetohydrazide?
The IUPAC name of N'-[2-(2,5-dimethylphenoxy)acetyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetohydrazide (CID 27568841) is N'-[2-(2,5-dimethylphenoxy)acetyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetohydrazide.
What is the SMILES notation for N'-[2-(2,5-dimethylphenoxy)acetyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetohydrazide?
The canonical SMILES for N'-[2-(2,5-dimethylphenoxy)acetyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetohydrazide is Cc1ccc(C)c(OCC(=O)NNC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1.
What is the InChIKey of N'-[2-(2,5-dimethylphenoxy)acetyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetohydrazide?
The InChIKey is VVVMREBJBMSLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-12-7-8-13(2)16(9-12)30-11-18(29)26-25-17(28)10-27-15-6-4-3-5-14(15)24-19(27)20(21,22)23/h3-9H,10-11H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of N'-[2-(2,5-dimethylphenoxy)acetyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetohydrazide?
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetohydrazide has a molecular weight of 420.39 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,5-dimethylphenoxy)acetyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetohydrazide is sourced from PubChem (CID 27568841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).