2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C18H18F3IN6O — CID 111599813

IUPAC2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccnc(-n2ccnc2)c1)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H17F3N6O.HI/c19-18(20,21)28-15-3-1-13(2-4-15)10-25-17(22)26-11-14-5-6-24-16(9-14)27-8-7-23-12-27;/h1-9,12H,10-11H2,(H3,22,25,26);1H
InChIKeyWXNUBQYVTOPIGF-UHFFFAOYSA-N
MW518.28 g/mol
LogP3.39
Rot. Bonds6

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

2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111599813) has the molecular formula C18H18F3IN6O and a molecular weight of 518.28 g/mol. Its IUPAC name is 2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111599813
Molecular FormulaC18H18F3IN6O
Molecular Weight518.28 g/mol
Exact Mass518.05
IUPAC Name2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccnc(-n2ccnc2)c1)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H17F3N6O.HI/c19-18(20,21)28-15-3-1-13(2-4-15)10-25-17(22)26-11-14-5-6-24-16(9-14)27-8-7-23-12-27;/h1-9,12H,10-11H2,(H3,22,25,26);1H
InChIKeyWXNUBQYVTOPIGF-UHFFFAOYSA-N
XLogP3.39
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.28
LogP ≤ 53.39
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598012
2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111807593
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597972
2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598507
1,1-diethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111088458
2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111088438
2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111088472
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111088490
2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111814467
1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268424
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598404

Frequently Asked Questions

What is the IUPAC name of 2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111599813) is 2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is I.N/C(=N\Cc1ccnc(-n2ccnc2)c1)NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is WXNUBQYVTOPIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O.HI/c19-18(20,21)28-15-3-1-13(2-4-15)10-25-17(22)26-11-14-5-6-24-16(9-14)27-8-7-23-12-27;/h1-9,12H,10-11H2,(H3,22,25,26);1H.
What are the key properties of 2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 518.28 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111599813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).