1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenoxy]butyl]guanidine

C20H22F3N5O2 — CID 155809363

IUPAC1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenoxy]butyl]guanidine
SMILESCOc1cc(N/C(N)=N/CCC(C)(C)Oc2ccc(C(F)(F)F)cc2)ncc1C#N
InChIInChI=1S/C20H22F3N5O2/c1-19(2,30-15-6-4-14(5-7-15)20(21,22)23)8-9-26-18(25)28-17-10-16(29-3)13(11-24)12-27-17/h4-7,10,12H,8-9H2,1-3H3,(H3,25,26,27,28)
InChIKeyTUTJYQWLSMKYBY-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.95
Rot. Bonds7

About 1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenoxy]butyl]guanidine

1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenoxy]butyl]guanidine (PubChem CID 155809363) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenoxy]butyl]guanidine.

Molecular Properties

Compound Name1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenoxy]butyl]guanidine
PubChem CID155809363
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenoxy]butyl]guanidine
SMILESCOc1cc(N/C(N)=N/CCC(C)(C)Oc2ccc(C(F)(F)F)cc2)ncc1C#N
InChIInChI=1S/C20H22F3N5O2/c1-19(2,30-15-6-4-14(5-7-15)20(21,22)23)8-9-26-18(25)28-17-10-16(29-3)13(11-24)12-27-17/h4-7,10,12H,8-9H2,1-3H3,(H3,25,26,27,28)
InChIKeyTUTJYQWLSMKYBY-UHFFFAOYSA-N
XLogP3.95
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenoxy]butyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenoxy]butyl]guanidine?
The IUPAC name of 1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenoxy]butyl]guanidine (CID 155809363) is 1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenoxy]butyl]guanidine.
What is the SMILES notation for 1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenoxy]butyl]guanidine?
The canonical SMILES for 1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenoxy]butyl]guanidine is COc1cc(N/C(N)=N/CCC(C)(C)Oc2ccc(C(F)(F)F)cc2)ncc1C#N.
What is the InChIKey of 1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenoxy]butyl]guanidine?
The InChIKey is TUTJYQWLSMKYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-19(2,30-15-6-4-14(5-7-15)20(21,22)23)8-9-26-18(25)28-17-10-16(29-3)13(11-24)12-27-17/h4-7,10,12H,8-9H2,1-3H3,(H3,25,26,27,28).
What are the key properties of 1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenoxy]butyl]guanidine?
1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenoxy]butyl]guanidine has a molecular weight of 421.42 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyano-4-methoxy-2-pyridinyl)-2-[3-methyl-3-[4-(trifluoromethyl)phenoxy]butyl]guanidine is sourced from PubChem (CID 155809363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).