(4Z)-4-[(3Z,5E)-1-amino-7-nitroso-5-(trifluoromethyl)octa-3,5,7-trienylidene]-N'-methyl-1H-pyridine-3-carboximidamide

C16H18F3N5O — CID 167293010

IUPAC(4Z)-4-[(3Z,5E)-1-amino-7-nitroso-5-(trifluoromethyl)octa-3,5,7-trienylidene]-N'-methyl-1H-pyridine-3-carboximidamide
SMILESC=C(/C=C(\C=C/C/C(N)=C1\C=CNC=C1/C(N)=N/C)C(F)(F)F)N=O
InChIInChI=1S/C16H18F3N5O/c1-10(24-25)8-11(16(17,18)19)4-3-5-14(20)12-6-7-23-9-13(12)15(21)22-2/h3-4,6-9,23H,1,5,20H2,2H3,(H2,21,22)/b4-3-,11-8+,14-12-
InChIKeyNHRRLCMZWOUEJT-HIFBINKVSA-N
MW353.35 g/mol
LogP2.90
Rot. Bonds6

About (4Z)-4-[(3Z,5E)-1-amino-7-nitroso-5-(trifluoromethyl)octa-3,5,7-trienylidene]-N'-methyl-1H-pyridine-3-carboximidamide

(4Z)-4-[(3Z,5E)-1-amino-7-nitroso-5-(trifluoromethyl)octa-3,5,7-trienylidene]-N'-methyl-1H-pyridine-3-carboximidamide (PubChem CID 167293010) has the molecular formula C16H18F3N5O and a molecular weight of 353.35 g/mol. Its IUPAC name is (4Z)-4-[(3Z,5E)-1-amino-7-nitroso-5-(trifluoromethyl)octa-3,5,7-trienylidene]-N'-methyl-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name(4Z)-4-[(3Z,5E)-1-amino-7-nitroso-5-(trifluoromethyl)octa-3,5,7-trienylidene]-N'-methyl-1H-pyridine-3-carboximidamide
PubChem CID167293010
Molecular FormulaC16H18F3N5O
Molecular Weight353.35 g/mol
Exact Mass353.15
IUPAC Name(4Z)-4-[(3Z,5E)-1-amino-7-nitroso-5-(trifluoromethyl)octa-3,5,7-trienylidene]-N'-methyl-1H-pyridine-3-carboximidamide
SMILESC=C(/C=C(\C=C/C/C(N)=C1\C=CNC=C1/C(N)=N/C)C(F)(F)F)N=O
InChIInChI=1S/C16H18F3N5O/c1-10(24-25)8-11(16(17,18)19)4-3-5-14(20)12-6-7-23-9-13(12)15(21)22-2/h3-4,6-9,23H,1,5,20H2,2H3,(H2,21,22)/b4-3-,11-8+,14-12-
InChIKeyNHRRLCMZWOUEJT-HIFBINKVSA-N
XLogP2.90
TPSA105.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.90
H-Bond Donors ≤ 53
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-ethyl-N-methyl-N'-[(3E)-3-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]-4H-pyridin-2-yl]propane-1,3-diamine
CID 143235798

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3Z,5E)-1-amino-7-nitroso-5-(trifluoromethyl)octa-3,5,7-trienylidene]-N'-methyl-1H-pyridine-3-carboximidamide?
The IUPAC name of (4Z)-4-[(3Z,5E)-1-amino-7-nitroso-5-(trifluoromethyl)octa-3,5,7-trienylidene]-N'-methyl-1H-pyridine-3-carboximidamide (CID 167293010) is (4Z)-4-[(3Z,5E)-1-amino-7-nitroso-5-(trifluoromethyl)octa-3,5,7-trienylidene]-N'-methyl-1H-pyridine-3-carboximidamide.
What is the SMILES notation for (4Z)-4-[(3Z,5E)-1-amino-7-nitroso-5-(trifluoromethyl)octa-3,5,7-trienylidene]-N'-methyl-1H-pyridine-3-carboximidamide?
The canonical SMILES for (4Z)-4-[(3Z,5E)-1-amino-7-nitroso-5-(trifluoromethyl)octa-3,5,7-trienylidene]-N'-methyl-1H-pyridine-3-carboximidamide is C=C(/C=C(\C=C/C/C(N)=C1\C=CNC=C1/C(N)=N/C)C(F)(F)F)N=O.
What is the InChIKey of (4Z)-4-[(3Z,5E)-1-amino-7-nitroso-5-(trifluoromethyl)octa-3,5,7-trienylidene]-N'-methyl-1H-pyridine-3-carboximidamide?
The InChIKey is NHRRLCMZWOUEJT-HIFBINKVSA-N. The full InChI is InChI=1S/C16H18F3N5O/c1-10(24-25)8-11(16(17,18)19)4-3-5-14(20)12-6-7-23-9-13(12)15(21)22-2/h3-4,6-9,23H,1,5,20H2,2H3,(H2,21,22)/b4-3-,11-8+,14-12-.
What are the key properties of (4Z)-4-[(3Z,5E)-1-amino-7-nitroso-5-(trifluoromethyl)octa-3,5,7-trienylidene]-N'-methyl-1H-pyridine-3-carboximidamide?
(4Z)-4-[(3Z,5E)-1-amino-7-nitroso-5-(trifluoromethyl)octa-3,5,7-trienylidene]-N'-methyl-1H-pyridine-3-carboximidamide has a molecular weight of 353.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3Z,5E)-1-amino-7-nitroso-5-(trifluoromethyl)octa-3,5,7-trienylidene]-N'-methyl-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 167293010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).