1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridine-4-carboxamide

C16H15F3N4O — CID 134250147

IUPAC1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridine-4-carboxamide
SMILESC=NC1=C(C(=O)NC)CCN(c2ccc(C#N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C16H15F3N4O/c1-21-14-9-23(6-5-12(14)15(24)22-2)11-4-3-10(8-20)13(7-11)16(17,18)19/h3-4,7H,1,5-6,9H2,2H3,(H,22,24)
InChIKeyHYJOSLAPZDMEFO-UHFFFAOYSA-N
MW336.32 g/mol
LogP2.49
Rot. Bonds3

About 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridine-4-carboxamide

1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridine-4-carboxamide (PubChem CID 134250147) has the molecular formula C16H15F3N4O and a molecular weight of 336.32 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridine-4-carboxamide.

Molecular Properties

Compound Name1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridine-4-carboxamide
PubChem CID134250147
Molecular FormulaC16H15F3N4O
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC Name1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridine-4-carboxamide
SMILESC=NC1=C(C(=O)NC)CCN(c2ccc(C#N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C16H15F3N4O/c1-21-14-9-23(6-5-12(14)15(24)22-2)11-4-3-10(8-20)13(7-11)16(17,18)19/h3-4,7H,1,5-6,9H2,2H3,(H,22,24)
InChIKeyHYJOSLAPZDMEFO-UHFFFAOYSA-N
XLogP2.49
TPSA68.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridine-4-carboxamide?
The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridine-4-carboxamide (CID 134250147) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridine-4-carboxamide.
What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridine-4-carboxamide?
The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridine-4-carboxamide is C=NC1=C(C(=O)NC)CCN(c2ccc(C#N)c(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridine-4-carboxamide?
The InChIKey is HYJOSLAPZDMEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O/c1-21-14-9-23(6-5-12(14)15(24)22-2)11-4-3-10(8-20)13(7-11)16(17,18)19/h3-4,7H,1,5-6,9H2,2H3,(H,22,24).
What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridine-4-carboxamide?
1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridine-4-carboxamide has a molecular weight of 336.32 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridine-4-carboxamide is sourced from PubChem (CID 134250147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).