dimethyl 4-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-4H-pyridine-3,5-dicarboxylate

C23H21F2NO4 — CID 3692778

IUPACdimethyl 4-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccc(C)cc2)C=C(C(=O)OC)C1c1ccc(F)c(F)c1
InChIInChI=1S/C23H21F2NO4/c1-14-4-6-15(7-5-14)11-26-12-17(22(27)29-2)21(18(13-26)23(28)30-3)16-8-9-19(24)20(25)10-16/h4-10,12-13,21H,11H2,1-3H3
InChIKeyIWDGWQZJFLVDSG-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.99
Rot. Bonds5

About dimethyl 4-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-4H-pyridine-3,5-dicarboxylate

dimethyl 4-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 3692778) has the molecular formula C23H21F2NO4 and a molecular weight of 413.42 g/mol. Its IUPAC name is dimethyl 4-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID3692778
Molecular FormulaC23H21F2NO4
Molecular Weight413.42 g/mol
Exact Mass413.14
IUPAC Namedimethyl 4-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccc(C)cc2)C=C(C(=O)OC)C1c1ccc(F)c(F)c1
InChIInChI=1S/C23H21F2NO4/c1-14-4-6-15(7-5-14)11-26-12-17(22(27)29-2)21(18(13-26)23(28)30-3)16-8-9-19(24)20(25)10-16/h4-10,12-13,21H,11H2,1-3H3
InChIKeyIWDGWQZJFLVDSG-UHFFFAOYSA-N
XLogP3.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-4H-pyridine-3,5-dicarboxylate (CID 3692778) is dimethyl 4-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(Cc2ccc(C)cc2)C=C(C(=O)OC)C1c1ccc(F)c(F)c1.
What is the InChIKey of dimethyl 4-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is IWDGWQZJFLVDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO4/c1-14-4-6-15(7-5-14)11-26-12-17(22(27)29-2)21(18(13-26)23(28)30-3)16-8-9-19(24)20(25)10-16/h4-10,12-13,21H,11H2,1-3H3.
What are the key properties of dimethyl 4-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 413.42 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 3692778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).