3-O-methyl 1-O-phenyl 6-methyl-4-[(2,3,5-trifluorophenyl)methyl]-4H-pyridine-1,3-dicarboxylate

C22H18F3NO4 — CID 11811797

IUPAC3-O-methyl 1-O-phenyl 6-methyl-4-[(2,3,5-trifluorophenyl)methyl]-4H-pyridine-1,3-dicarboxylate
SMILESCOC(=O)C1=CN(C(=O)Oc2ccccc2)C(C)=CC1Cc1cc(F)cc(F)c1F
InChIInChI=1S/C22H18F3NO4/c1-13-8-14(9-15-10-16(23)11-19(24)20(15)25)18(21(27)29-2)12-26(13)22(28)30-17-6-4-3-5-7-17/h3-8,10-12,14H,9H2,1-2H3
InChIKeyRQKBWQAWFZBVCF-UHFFFAOYSA-N
MW417.38 g/mol
LogP4.74
Rot. Bonds4

About 3-O-methyl 1-O-phenyl 6-methyl-4-[(2,3,5-trifluorophenyl)methyl]-4H-pyridine-1,3-dicarboxylate

3-O-methyl 1-O-phenyl 6-methyl-4-[(2,3,5-trifluorophenyl)methyl]-4H-pyridine-1,3-dicarboxylate (PubChem CID 11811797) has the molecular formula C22H18F3NO4 and a molecular weight of 417.38 g/mol. Its IUPAC name is 3-O-methyl 1-O-phenyl 6-methyl-4-[(2,3,5-trifluorophenyl)methyl]-4H-pyridine-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 1-O-phenyl 6-methyl-4-[(2,3,5-trifluorophenyl)methyl]-4H-pyridine-1,3-dicarboxylate
PubChem CID11811797
Molecular FormulaC22H18F3NO4
Molecular Weight417.38 g/mol
Exact Mass417.12
IUPAC Name3-O-methyl 1-O-phenyl 6-methyl-4-[(2,3,5-trifluorophenyl)methyl]-4H-pyridine-1,3-dicarboxylate
SMILESCOC(=O)C1=CN(C(=O)Oc2ccccc2)C(C)=CC1Cc1cc(F)cc(F)c1F
InChIInChI=1S/C22H18F3NO4/c1-13-8-14(9-15-10-16(23)11-19(24)20(15)25)18(21(27)29-2)12-26(13)22(28)30-17-6-4-3-5-7-17/h3-8,10-12,14H,9H2,1-2H3
InChIKeyRQKBWQAWFZBVCF-UHFFFAOYSA-N
XLogP4.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 1-O-phenyl 6-methyl-4-[(2,3,5-trifluorophenyl)methyl]-4H-pyridine-1,3-dicarboxylate?
The IUPAC name of 3-O-methyl 1-O-phenyl 6-methyl-4-[(2,3,5-trifluorophenyl)methyl]-4H-pyridine-1,3-dicarboxylate (CID 11811797) is 3-O-methyl 1-O-phenyl 6-methyl-4-[(2,3,5-trifluorophenyl)methyl]-4H-pyridine-1,3-dicarboxylate.
What is the SMILES notation for 3-O-methyl 1-O-phenyl 6-methyl-4-[(2,3,5-trifluorophenyl)methyl]-4H-pyridine-1,3-dicarboxylate?
The canonical SMILES for 3-O-methyl 1-O-phenyl 6-methyl-4-[(2,3,5-trifluorophenyl)methyl]-4H-pyridine-1,3-dicarboxylate is COC(=O)C1=CN(C(=O)Oc2ccccc2)C(C)=CC1Cc1cc(F)cc(F)c1F.
What is the InChIKey of 3-O-methyl 1-O-phenyl 6-methyl-4-[(2,3,5-trifluorophenyl)methyl]-4H-pyridine-1,3-dicarboxylate?
The InChIKey is RQKBWQAWFZBVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO4/c1-13-8-14(9-15-10-16(23)11-19(24)20(15)25)18(21(27)29-2)12-26(13)22(28)30-17-6-4-3-5-7-17/h3-8,10-12,14H,9H2,1-2H3.
What are the key properties of 3-O-methyl 1-O-phenyl 6-methyl-4-[(2,3,5-trifluorophenyl)methyl]-4H-pyridine-1,3-dicarboxylate?
3-O-methyl 1-O-phenyl 6-methyl-4-[(2,3,5-trifluorophenyl)methyl]-4H-pyridine-1,3-dicarboxylate has a molecular weight of 417.38 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 1-O-phenyl 6-methyl-4-[(2,3,5-trifluorophenyl)methyl]-4H-pyridine-1,3-dicarboxylate is sourced from PubChem (CID 11811797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).