2-(acetyloxymethyl)-4-[2-(difluoromethyl)-3,5-difluorophenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid

C19H16F5NO6 — CID 175392595

IUPAC2-(acetyloxymethyl)-4-[2-(difluoromethyl)-3,5-difluorophenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(CF)NC(COC(C)=O)=C(C(=O)O)C1c1cc(F)cc(F)c1C(F)F
InChIInChI=1S/C19H16F5NO6/c1-7(26)31-6-12-15(18(27)28)14(16(19(29)30-2)11(5-20)25-12)9-3-8(21)4-10(22)13(9)17(23)24/h3-4,14,17,25H,5-6H2,1-2H3,(H,27,28)
InChIKeyNDFLMBVXHJTONG-UHFFFAOYSA-N
MW449.33 g/mol
LogP2.89
Rot. Bonds7

About 2-(acetyloxymethyl)-4-[2-(difluoromethyl)-3,5-difluorophenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid

2-(acetyloxymethyl)-4-[2-(difluoromethyl)-3,5-difluorophenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 175392595) has the molecular formula C19H16F5NO6 and a molecular weight of 449.33 g/mol. Its IUPAC name is 2-(acetyloxymethyl)-4-[2-(difluoromethyl)-3,5-difluorophenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(acetyloxymethyl)-4-[2-(difluoromethyl)-3,5-difluorophenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID175392595
Molecular FormulaC19H16F5NO6
Molecular Weight449.33 g/mol
Exact Mass449.09
IUPAC Name2-(acetyloxymethyl)-4-[2-(difluoromethyl)-3,5-difluorophenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(CF)NC(COC(C)=O)=C(C(=O)O)C1c1cc(F)cc(F)c1C(F)F
InChIInChI=1S/C19H16F5NO6/c1-7(26)31-6-12-15(18(27)28)14(16(19(29)30-2)11(5-20)25-12)9-3-8(21)4-10(22)13(9)17(23)24/h3-4,14,17,25H,5-6H2,1-2H3,(H,27,28)
InChIKeyNDFLMBVXHJTONG-UHFFFAOYSA-N
XLogP2.89
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(acetyloxymethyl)-4-[2-(difluoromethyl)-3,5-difluorophenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 2-(acetyloxymethyl)-4-[2-(difluoromethyl)-3,5-difluorophenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid (CID 175392595) is 2-(acetyloxymethyl)-4-[2-(difluoromethyl)-3,5-difluorophenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 2-(acetyloxymethyl)-4-[2-(difluoromethyl)-3,5-difluorophenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 2-(acetyloxymethyl)-4-[2-(difluoromethyl)-3,5-difluorophenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid is COC(=O)C1=C(CF)NC(COC(C)=O)=C(C(=O)O)C1c1cc(F)cc(F)c1C(F)F.
What is the InChIKey of 2-(acetyloxymethyl)-4-[2-(difluoromethyl)-3,5-difluorophenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is NDFLMBVXHJTONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5NO6/c1-7(26)31-6-12-15(18(27)28)14(16(19(29)30-2)11(5-20)25-12)9-3-8(21)4-10(22)13(9)17(23)24/h3-4,14,17,25H,5-6H2,1-2H3,(H,27,28).
What are the key properties of 2-(acetyloxymethyl)-4-[2-(difluoromethyl)-3,5-difluorophenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid?
2-(acetyloxymethyl)-4-[2-(difluoromethyl)-3,5-difluorophenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 449.33 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetyloxymethyl)-4-[2-(difluoromethyl)-3,5-difluorophenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 175392595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).