1-cyano-3-pyridin-3-yl-2-[6-[2-(trifluoromethoxy)phenoxy]hexyl]guanidine

C20H22F3N5O2 — CID 53346396

IUPAC1-cyano-3-pyridin-3-yl-2-[6-[2-(trifluoromethoxy)phenoxy]hexyl]guanidine
SMILESN#CN/C(=N\CCCCCCOc1ccccc1OC(F)(F)F)Nc1cccnc1
InChIInChI=1S/C20H22F3N5O2/c21-20(22,23)30-18-10-4-3-9-17(18)29-13-6-2-1-5-12-26-19(27-15-24)28-16-8-7-11-25-14-16/h3-4,7-11,14H,1-2,5-6,12-13H2,(H2,26,27,28)
InChIKeyRRYOOPRULMUPKS-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.46
Rot. Bonds10

About 1-cyano-3-pyridin-3-yl-2-[6-[2-(trifluoromethoxy)phenoxy]hexyl]guanidine

1-cyano-3-pyridin-3-yl-2-[6-[2-(trifluoromethoxy)phenoxy]hexyl]guanidine (PubChem CID 53346396) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 1-cyano-3-pyridin-3-yl-2-[6-[2-(trifluoromethoxy)phenoxy]hexyl]guanidine.

Molecular Properties

Compound Name1-cyano-3-pyridin-3-yl-2-[6-[2-(trifluoromethoxy)phenoxy]hexyl]guanidine
PubChem CID53346396
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name1-cyano-3-pyridin-3-yl-2-[6-[2-(trifluoromethoxy)phenoxy]hexyl]guanidine
SMILESN#CN/C(=N\CCCCCCOc1ccccc1OC(F)(F)F)Nc1cccnc1
InChIInChI=1S/C20H22F3N5O2/c21-20(22,23)30-18-10-4-3-9-17(18)29-13-6-2-1-5-12-26-19(27-15-24)28-16-8-7-11-25-14-16/h3-4,7-11,14H,1-2,5-6,12-13H2,(H2,26,27,28)
InChIKeyRRYOOPRULMUPKS-UHFFFAOYSA-N
XLogP4.46
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-pyridin-3-yl-2-[6-[2-(trifluoromethoxy)phenoxy]hexyl]guanidine?
The IUPAC name of 1-cyano-3-pyridin-3-yl-2-[6-[2-(trifluoromethoxy)phenoxy]hexyl]guanidine (CID 53346396) is 1-cyano-3-pyridin-3-yl-2-[6-[2-(trifluoromethoxy)phenoxy]hexyl]guanidine.
What is the SMILES notation for 1-cyano-3-pyridin-3-yl-2-[6-[2-(trifluoromethoxy)phenoxy]hexyl]guanidine?
The canonical SMILES for 1-cyano-3-pyridin-3-yl-2-[6-[2-(trifluoromethoxy)phenoxy]hexyl]guanidine is N#CN/C(=N\CCCCCCOc1ccccc1OC(F)(F)F)Nc1cccnc1.
What is the InChIKey of 1-cyano-3-pyridin-3-yl-2-[6-[2-(trifluoromethoxy)phenoxy]hexyl]guanidine?
The InChIKey is RRYOOPRULMUPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c21-20(22,23)30-18-10-4-3-9-17(18)29-13-6-2-1-5-12-26-19(27-15-24)28-16-8-7-11-25-14-16/h3-4,7-11,14H,1-2,5-6,12-13H2,(H2,26,27,28).
What are the key properties of 1-cyano-3-pyridin-3-yl-2-[6-[2-(trifluoromethoxy)phenoxy]hexyl]guanidine?
1-cyano-3-pyridin-3-yl-2-[6-[2-(trifluoromethoxy)phenoxy]hexyl]guanidine has a molecular weight of 421.42 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-pyridin-3-yl-2-[6-[2-(trifluoromethoxy)phenoxy]hexyl]guanidine is sourced from PubChem (CID 53346396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).