methyl 5-acetyl-1,2,6-trimethyl-4-(3,4,5-trifluorophenyl)-4H-pyridine-3-carboxylate

C18H18F3NO3 — CID 21217815

IUPACmethyl 5-acetyl-1,2,6-trimethyl-4-(3,4,5-trifluorophenyl)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(C)=C(C(C)=O)C1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H18F3NO3/c1-8-14(10(3)23)16(11-6-12(19)17(21)13(20)7-11)15(18(24)25-5)9(2)22(8)4/h6-7,16H,1-5H3
InChIKeyITGPVQDZXXQREU-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.44
Rot. Bonds3

About methyl 5-acetyl-1,2,6-trimethyl-4-(3,4,5-trifluorophenyl)-4H-pyridine-3-carboxylate

methyl 5-acetyl-1,2,6-trimethyl-4-(3,4,5-trifluorophenyl)-4H-pyridine-3-carboxylate (PubChem CID 21217815) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is methyl 5-acetyl-1,2,6-trimethyl-4-(3,4,5-trifluorophenyl)-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-1,2,6-trimethyl-4-(3,4,5-trifluorophenyl)-4H-pyridine-3-carboxylate
PubChem CID21217815
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Namemethyl 5-acetyl-1,2,6-trimethyl-4-(3,4,5-trifluorophenyl)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(C)=C(C(C)=O)C1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H18F3NO3/c1-8-14(10(3)23)16(11-6-12(19)17(21)13(20)7-11)15(18(24)25-5)9(2)22(8)4/h6-7,16H,1-5H3
InChIKeyITGPVQDZXXQREU-UHFFFAOYSA-N
XLogP3.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-1,2,6-trimethyl-4-(3,4,5-trifluorophenyl)-4H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-acetyl-1,2,6-trimethyl-4-(3,4,5-trifluorophenyl)-4H-pyridine-3-carboxylate (CID 21217815) is methyl 5-acetyl-1,2,6-trimethyl-4-(3,4,5-trifluorophenyl)-4H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-1,2,6-trimethyl-4-(3,4,5-trifluorophenyl)-4H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-1,2,6-trimethyl-4-(3,4,5-trifluorophenyl)-4H-pyridine-3-carboxylate is COC(=O)C1=C(C)N(C)C(C)=C(C(C)=O)C1c1cc(F)c(F)c(F)c1.
What is the InChIKey of methyl 5-acetyl-1,2,6-trimethyl-4-(3,4,5-trifluorophenyl)-4H-pyridine-3-carboxylate?
The InChIKey is ITGPVQDZXXQREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3/c1-8-14(10(3)23)16(11-6-12(19)17(21)13(20)7-11)15(18(24)25-5)9(2)22(8)4/h6-7,16H,1-5H3.
What are the key properties of methyl 5-acetyl-1,2,6-trimethyl-4-(3,4,5-trifluorophenyl)-4H-pyridine-3-carboxylate?
methyl 5-acetyl-1,2,6-trimethyl-4-(3,4,5-trifluorophenyl)-4H-pyridine-3-carboxylate has a molecular weight of 353.34 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-1,2,6-trimethyl-4-(3,4,5-trifluorophenyl)-4H-pyridine-3-carboxylate is sourced from PubChem (CID 21217815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).