[2-(trifluoromethyl)-4-pyridinyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate

C20H22F3N3O2 — CID 155325248

IUPAC[2-(trifluoromethyl)-4-pyridinyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)OCc2ccnc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C20H22F3N3O2/c1-5-26(4)12-25-17-9-13(2)16(8-14(17)3)19(27)28-11-15-6-7-24-18(10-15)20(21,22)23/h6-10,12H,5,11H2,1-4H3/b25-12+
InChIKeyKNZLENARHODHFQ-BRJLIKDPSA-N
MW393.41 g/mol
LogP4.69
Rot. Bonds6

About [2-(trifluoromethyl)-4-pyridinyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate

[2-(trifluoromethyl)-4-pyridinyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate (PubChem CID 155325248) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is [2-(trifluoromethyl)-4-pyridinyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-(trifluoromethyl)-4-pyridinyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
PubChem CID155325248
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name[2-(trifluoromethyl)-4-pyridinyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)OCc2ccnc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C20H22F3N3O2/c1-5-26(4)12-25-17-9-13(2)16(8-14(17)3)19(27)28-11-15-6-7-24-18(10-15)20(21,22)23/h6-10,12H,5,11H2,1-4H3/b25-12+
InChIKeyKNZLENARHODHFQ-BRJLIKDPSA-N
XLogP4.69
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-(trifluoromethyl)-4-pyridinyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155324797
(4-pyridin-2-ylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155324959
[3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate
CID 155325110
[4-(difluoromethoxy)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate;oxalic acid
CID 172580439
(4-chloro-2-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325371
(5-bromo-4,4,5,5-tetrafluoropentyl) 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325300
(4,5-difluoro-2-methoxyphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155324766
N'-[2,5-dimethyl-4-(4,4,4-trifluorobutanoyl)phenyl]-N-ethyl-N-methylmethanimidamide
CID 170655962
[2-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-methyl-5-(trifluoromethyl)benzoate
CID 155324993
N-ethyl-N'-[4-[2-(4-ethylphenyl)acetyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 163372451
(3,4-dichlorophenyl) 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325189
4-[[ethyl(methyl)amino]methylideneamino]-N,2,5-trimethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 163372580

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)-4-pyridinyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
The IUPAC name of [2-(trifluoromethyl)-4-pyridinyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate (CID 155325248) is [2-(trifluoromethyl)-4-pyridinyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate.
What is the SMILES notation for [2-(trifluoromethyl)-4-pyridinyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
The canonical SMILES for [2-(trifluoromethyl)-4-pyridinyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate is CCN(C)/C=N/c1cc(C)c(C(=O)OCc2ccnc(C(F)(F)F)c2)cc1C.
What is the InChIKey of [2-(trifluoromethyl)-4-pyridinyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
The InChIKey is KNZLENARHODHFQ-BRJLIKDPSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-5-26(4)12-25-17-9-13(2)16(8-14(17)3)19(27)28-11-15-6-7-24-18(10-15)20(21,22)23/h6-10,12H,5,11H2,1-4H3/b25-12+.
What are the key properties of [2-(trifluoromethyl)-4-pyridinyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
[2-(trifluoromethyl)-4-pyridinyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate has a molecular weight of 393.41 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)-4-pyridinyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate is sourced from PubChem (CID 155325248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).