ethyl 2-[(2S)-2-ethylpiperidin-1-yl]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate

C18H24F3N3O2 — CID 2316158

IUPACethyl 2-[(2S)-2-ethylpiperidin-1-yl]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
SMILESCCOC(=O)C(=NNc1cccc(C(F)(F)F)c1)N1CCCC[C@@H]1CC
InChIInChI=1S/C18H24F3N3O2/c1-3-15-10-5-6-11-24(15)16(17(25)26-4-2)23-22-14-9-7-8-13(12-14)18(19,20)21/h7-9,12,15,22H,3-6,10-11H2,1-2H3/t15-/m0/s1
InChIKeyWGDSJLDVPFIPOG-HNNXBMFYSA-N
MW371.40 g/mol
LogP4.26
Rot. Bonds4

About ethyl 2-[(2S)-2-ethylpiperidin-1-yl]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate

ethyl 2-[(2S)-2-ethylpiperidin-1-yl]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate (PubChem CID 2316158) has the molecular formula C18H24F3N3O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is ethyl 2-[(2S)-2-ethylpiperidin-1-yl]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-2-ethylpiperidin-1-yl]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
PubChem CID2316158
Molecular FormulaC18H24F3N3O2
Molecular Weight371.40 g/mol
Exact Mass371.18
IUPAC Nameethyl 2-[(2S)-2-ethylpiperidin-1-yl]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
SMILESCCOC(=O)C(=NNc1cccc(C(F)(F)F)c1)N1CCCC[C@@H]1CC
InChIInChI=1S/C18H24F3N3O2/c1-3-15-10-5-6-11-24(15)16(17(25)26-4-2)23-22-14-9-7-8-13(12-14)18(19,20)21/h7-9,12,15,22H,3-6,10-11H2,1-2H3/t15-/m0/s1
InChIKeyWGDSJLDVPFIPOG-HNNXBMFYSA-N
XLogP4.26
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-ethylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 4101146
ethyl 2-pyrrolidin-1-yl-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 2309713
ethyl 2-piperidin-1-yl-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 4246663
ethyl (2Z)-2-(2,6-dimethylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 6517199
ethyl 2-morpholin-4-yl-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 2308619
ethyl 2-(2,6-dimethylmorpholin-4-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 4152689
ethyl (2E)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetate
CID 6264442
ethyl 2-chloro-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 2761310
(2-ethylpiperidin-1-yl)-[6-methyl-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
CID 109333892
(2S)-2-(methoxymethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 97277081
2-(methoxymethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 72887597
(E)-1-(2-ethylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 134028254

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-2-ethylpiperidin-1-yl]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate?
The IUPAC name of ethyl 2-[(2S)-2-ethylpiperidin-1-yl]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate (CID 2316158) is ethyl 2-[(2S)-2-ethylpiperidin-1-yl]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate.
What is the SMILES notation for ethyl 2-[(2S)-2-ethylpiperidin-1-yl]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate?
The canonical SMILES for ethyl 2-[(2S)-2-ethylpiperidin-1-yl]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate is CCOC(=O)C(=NNc1cccc(C(F)(F)F)c1)N1CCCC[C@@H]1CC.
What is the InChIKey of ethyl 2-[(2S)-2-ethylpiperidin-1-yl]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate?
The InChIKey is WGDSJLDVPFIPOG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24F3N3O2/c1-3-15-10-5-6-11-24(15)16(17(25)26-4-2)23-22-14-9-7-8-13(12-14)18(19,20)21/h7-9,12,15,22H,3-6,10-11H2,1-2H3/t15-/m0/s1.
What are the key properties of ethyl 2-[(2S)-2-ethylpiperidin-1-yl]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate?
ethyl 2-[(2S)-2-ethylpiperidin-1-yl]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate has a molecular weight of 371.40 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-2-ethylpiperidin-1-yl]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate is sourced from PubChem (CID 2316158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).