2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

C18H17F3N6O — CID 111598012

IUPAC2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(-n2ccnc2)nc1)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H17F3N6O/c19-18(20,21)28-15-4-1-13(2-5-15)9-25-17(22)26-11-14-3-6-16(24-10-14)27-8-7-23-12-27/h1-8,10,12H,9,11H2,(H3,22,25,26)
InChIKeyZUSLKXWWTTUWBI-UHFFFAOYSA-N
MW390.37 g/mol
LogP2.77
Rot. Bonds6

About 2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111598012) has the molecular formula C18H17F3N6O and a molecular weight of 390.37 g/mol. Its IUPAC name is 2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111598012
Molecular FormulaC18H17F3N6O
Molecular Weight390.37 g/mol
Exact Mass390.14
IUPAC Name2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(-n2ccnc2)nc1)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H17F3N6O/c19-18(20,21)28-15-4-1-13(2-5-15)9-25-17(22)26-11-14-3-6-16(24-10-14)27-8-7-23-12-27/h1-8,10,12H,9,11H2,(H3,22,25,26)
InChIKeyZUSLKXWWTTUWBI-UHFFFAOYSA-N
XLogP2.77
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 52.77
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'}

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Related Compounds

2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599813
2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598558
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598404
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
2-[(2-imidazol-1-ylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111074405
2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598481
1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597988
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111803755
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111200609
2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597972
1-[(4-fluorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 38205199
1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597788

Frequently Asked Questions

What is the IUPAC name of 2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111598012) is 2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is N/C(=N\Cc1ccc(-n2ccnc2)nc1)NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is ZUSLKXWWTTUWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O/c19-18(20,21)28-15-4-1-13(2-5-15)9-25-17(22)26-11-14-3-6-16(24-10-14)27-8-7-23-12-27/h1-8,10,12H,9,11H2,(H3,22,25,26).
What are the key properties of 2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 390.37 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111598012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).