methyl 3-imino-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-5-carboxylate

C16H17F3N2O2 — CID 57207562

IUPACmethyl 3-imino-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-5-carboxylate
SMILES[H]/N=C1\C(C)N=C(C)C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C16H17F3N2O2/c1-8-12(15(22)23-3)13(14(20)9(2)21-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,9,12-13,20H,1-3H3/b20-14+
InChIKeyOXIANRLFSJTVHO-XSFVSMFZSA-N
MW326.32 g/mol
LogP3.46
Rot. Bonds2

About methyl 3-imino-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-5-carboxylate

methyl 3-imino-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-5-carboxylate (PubChem CID 57207562) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is methyl 3-imino-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-imino-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-5-carboxylate
PubChem CID57207562
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Namemethyl 3-imino-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-5-carboxylate
SMILES[H]/N=C1\C(C)N=C(C)C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C16H17F3N2O2/c1-8-12(15(22)23-3)13(14(20)9(2)21-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,9,12-13,20H,1-3H3/b20-14+
InChIKeyOXIANRLFSJTVHO-XSFVSMFZSA-N
XLogP3.46
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.46
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 methyl 3-imino-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of methyl 3-imino-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-5-carboxylate (CID 57207562) is methyl 3-imino-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for methyl 3-imino-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for methyl 3-imino-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-5-carboxylate is [H]/N=C1\C(C)N=C(C)C(C(=O)OC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 3-imino-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is OXIANRLFSJTVHO-XSFVSMFZSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-8-12(15(22)23-3)13(14(20)9(2)21-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,9,12-13,20H,1-3H3/b20-14+.
What are the key properties of methyl 3-imino-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-5-carboxylate?
methyl 3-imino-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 326.32 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-imino-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 57207562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).