N,N'-diamino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide

C23H24F3N5O2 — CID 137279850

IUPACN,N'-diamino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide
SMILESCc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2/C(=N/N)NN)cc1
InChIInChI=1S/C23H24F3N5O2/c1-14-3-5-15(6-4-14)18-13-19(29-22(32)20(18)21(30-27)31-28)16-7-9-17(10-8-16)33-12-2-11-23(24,25)26/h3-10,13H,2,11-12,27-28H2,1H3,(H,29,32)(H,30,31)
InChIKeyINOZKURZYDIMPH-UHFFFAOYSA-N
MW459.47 g/mol
LogP3.82
Rot. Bonds7

About N,N'-diamino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide

N,N'-diamino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 137279850) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is N,N'-diamino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound NameN,N'-diamino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide
PubChem CID137279850
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC NameN,N'-diamino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide
SMILESCc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2/C(=N/N)NN)cc1
InChIInChI=1S/C23H24F3N5O2/c1-14-3-5-15(6-4-14)18-13-19(29-22(32)20(18)21(30-27)31-28)16-7-9-17(10-8-16)33-12-2-11-23(24,25)26/h3-10,13H,2,11-12,27-28H2,1H3,(H,29,32)(H,30,31)
InChIKeyINOZKURZYDIMPH-UHFFFAOYSA-N
XLogP3.82
TPSA118.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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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Related Compounds

N,N'-diamino-4-(3,4-dimethylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide;ethane
CID 144977572
N,N'-diamino-5-methyl-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide
CID 137279814
N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide
CID 137279872
N,N'-diamino-5-chloro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide
CID 137279854
N-(4-methoxyphenyl)-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboxamide
CID 129050899
N'-amino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 144977540
N'-amino-4-[4-(dimethylamino)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide
CID 144977537
ethane;N-[4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridin-3-yl]-2H-tetrazole-5-carboxamide
CID 144977582
N-[(Z)-[[4-[4-(difluoromethoxy)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-3-yl]-methylamino]diazenyl]formamide;ethane
CID 144977581
6-(4-butoxy-2-chlorophenyl)-N,4-bis(4-methylphenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 129064687
6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-4-(4-methylphenyl)-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one
CID 137179208
4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-2-oxo-1H-pyridine-3-carboxamide
CID 129050965

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of N,N'-diamino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide (CID 137279850) is N,N'-diamino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for N,N'-diamino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for N,N'-diamino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide is Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2/C(=N/N)NN)cc1.
What is the InChIKey of N,N'-diamino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is INOZKURZYDIMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-14-3-5-15(6-4-14)18-13-19(29-22(32)20(18)21(30-27)31-28)16-7-9-17(10-8-16)33-12-2-11-23(24,25)26/h3-10,13H,2,11-12,27-28H2,1H3,(H,29,32)(H,30,31).
What are the key properties of N,N'-diamino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide?
N,N'-diamino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 459.47 g/mol, XLogP of 3.82, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137279850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).