ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]but-2-enoate

C14H17ClF3N3O2 — CID 4663605

IUPACethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]but-2-enoate
SMILESCCOC(=O)C=C(C)NCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H17ClF3N3O2/c1-3-23-12(22)6-9(2)19-4-5-20-13-11(15)7-10(8-21-13)14(16,17)18/h6-8,19H,3-5H2,1-2H3,(H,20,21)
InChIKeyLNGZCVJBHLXGQU-UHFFFAOYSA-N
MW351.76 g/mol
LogP3.22
Rot. Bonds7

About ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]but-2-enoate

ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]but-2-enoate (PubChem CID 4663605) has the molecular formula C14H17ClF3N3O2 and a molecular weight of 351.76 g/mol. Its IUPAC name is ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]but-2-enoate
PubChem CID4663605
Molecular FormulaC14H17ClF3N3O2
Molecular Weight351.76 g/mol
Exact Mass351.10
IUPAC Nameethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]but-2-enoate
SMILESCCOC(=O)C=C(C)NCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H17ClF3N3O2/c1-3-23-12(22)6-9(2)19-4-5-20-13-11(15)7-10(8-21-13)14(16,17)18/h6-8,19H,3-5H2,1-2H3,(H,20,21)
InChIKeyLNGZCVJBHLXGQU-UHFFFAOYSA-N
XLogP3.22
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.76
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-(((5-chloropyridin-2-yl)amino)methylene)malonate
CID 2012668
methyl 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 2962151
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] propanoate
CID 2100853
Ethyl 2-{1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-piperidinylidene}acetate
CID 1477077
5-[(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)amino]-2,4(1H,3H)-pyrimidinedione
CID 2767086
Ethyl 1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate
CID 1486683
4-[(2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-amino}ethyl)amino]-4-oxo-2-butenoic acid
CID 5708411
Ethyl 3-[(anilinocarbonyl)amino]-3-{2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazino}acrylate
CID 5860448
2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl cyclobutanecarboxylate
CID 2350214
Ethyl 2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}acetate
CID 2774334
1,3-Diethyl 2-{[(2-{[3-(trifluoromethyl)pyridin-2-yl]amino}ethyl)amino]methylidene}propanedioate
CID 2795612
Ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyanoprop-2-enoate
CID 3289701

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]but-2-enoate?
The IUPAC name of ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]but-2-enoate (CID 4663605) is ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]but-2-enoate.
What is the SMILES notation for ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]but-2-enoate?
The canonical SMILES for ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]but-2-enoate is CCOC(=O)C=C(C)NCCNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]but-2-enoate?
The InChIKey is LNGZCVJBHLXGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3N3O2/c1-3-23-12(22)6-9(2)19-4-5-20-13-11(15)7-10(8-21-13)14(16,17)18/h6-8,19H,3-5H2,1-2H3,(H,20,21).
What are the key properties of ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]but-2-enoate?
ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]but-2-enoate has a molecular weight of 351.76 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]but-2-enoate is sourced from PubChem (CID 4663605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).