N'-(3-cyano-4-methoxy-2-pyridinyl)-N-[2-[3-(trifluoromethyl)phenoxy]ethoxy]methanimidamide

C17H15F3N4O3 — CID 3806233

IUPACN'-(3-cyano-4-methoxy-2-pyridinyl)-N-[2-[3-(trifluoromethyl)phenoxy]ethoxy]methanimidamide
SMILESCOc1ccnc(/N=C/NOCCOc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C17H15F3N4O3/c1-25-15-5-6-22-16(14(15)10-21)23-11-24-27-8-7-26-13-4-2-3-12(9-13)17(18,19)20/h2-6,9,11H,7-8H2,1H3,(H,22,23,24)
InChIKeySUCPNYJUMZFSMB-UHFFFAOYSA-N
MW380.33 g/mol
LogP3.24
Rot. Bonds8

About N'-(3-cyano-4-methoxy-2-pyridinyl)-N-[2-[3-(trifluoromethyl)phenoxy]ethoxy]methanimidamide

N'-(3-cyano-4-methoxy-2-pyridinyl)-N-[2-[3-(trifluoromethyl)phenoxy]ethoxy]methanimidamide (PubChem CID 3806233) has the molecular formula C17H15F3N4O3 and a molecular weight of 380.33 g/mol. Its IUPAC name is N'-(3-cyano-4-methoxy-2-pyridinyl)-N-[2-[3-(trifluoromethyl)phenoxy]ethoxy]methanimidamide.

Molecular Properties

Compound NameN'-(3-cyano-4-methoxy-2-pyridinyl)-N-[2-[3-(trifluoromethyl)phenoxy]ethoxy]methanimidamide
PubChem CID3806233
Molecular FormulaC17H15F3N4O3
Molecular Weight380.33 g/mol
Exact Mass380.11
IUPAC NameN'-(3-cyano-4-methoxy-2-pyridinyl)-N-[2-[3-(trifluoromethyl)phenoxy]ethoxy]methanimidamide
SMILESCOc1ccnc(/N=C/NOCCOc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C17H15F3N4O3/c1-25-15-5-6-22-16(14(15)10-21)23-11-24-27-8-7-26-13-4-2-3-12(9-13)17(18,19)20/h2-6,9,11H,7-8H2,1H3,(H,22,23,24)
InChIKeySUCPNYJUMZFSMB-UHFFFAOYSA-N
XLogP3.24
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N'-(3-cyano-4-methoxy-2-pyridinyl)-N-[2-[3-(trifluoromethyl)phenoxy]ethoxy]methanimidamide?
The IUPAC name of N'-(3-cyano-4-methoxy-2-pyridinyl)-N-[2-[3-(trifluoromethyl)phenoxy]ethoxy]methanimidamide (CID 3806233) is N'-(3-cyano-4-methoxy-2-pyridinyl)-N-[2-[3-(trifluoromethyl)phenoxy]ethoxy]methanimidamide.
What is the SMILES notation for N'-(3-cyano-4-methoxy-2-pyridinyl)-N-[2-[3-(trifluoromethyl)phenoxy]ethoxy]methanimidamide?
The canonical SMILES for N'-(3-cyano-4-methoxy-2-pyridinyl)-N-[2-[3-(trifluoromethyl)phenoxy]ethoxy]methanimidamide is COc1ccnc(/N=C/NOCCOc2cccc(C(F)(F)F)c2)c1C#N.
What is the InChIKey of N'-(3-cyano-4-methoxy-2-pyridinyl)-N-[2-[3-(trifluoromethyl)phenoxy]ethoxy]methanimidamide?
The InChIKey is SUCPNYJUMZFSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3/c1-25-15-5-6-22-16(14(15)10-21)23-11-24-27-8-7-26-13-4-2-3-12(9-13)17(18,19)20/h2-6,9,11H,7-8H2,1H3,(H,22,23,24).
What are the key properties of N'-(3-cyano-4-methoxy-2-pyridinyl)-N-[2-[3-(trifluoromethyl)phenoxy]ethoxy]methanimidamide?
N'-(3-cyano-4-methoxy-2-pyridinyl)-N-[2-[3-(trifluoromethyl)phenoxy]ethoxy]methanimidamide has a molecular weight of 380.33 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-cyano-4-methoxy-2-pyridinyl)-N-[2-[3-(trifluoromethyl)phenoxy]ethoxy]methanimidamide is sourced from PubChem (CID 3806233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).