3-O-methyl 5-O-propan-2-yl 4-(2,3-difluorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C19H20F3NO4 — CID 154275750

IUPAC3-O-methyl 5-O-propan-2-yl 4-(2,3-difluorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CF)NC(C)=C(C(=O)OC(C)C)C1c1cccc(F)c1F
InChIInChI=1S/C19H20F3NO4/c1-9(2)27-19(25)14-10(3)23-13(8-20)16(18(24)26-4)15(14)11-6-5-7-12(21)17(11)22/h5-7,9,15,23H,8H2,1-4H3
InChIKeyYNLFLKUHUWQMFG-UHFFFAOYSA-N
MW383.37 g/mol
LogP3.27
Rot. Bonds5

About 3-O-methyl 5-O-propan-2-yl 4-(2,3-difluorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-propan-2-yl 4-(2,3-difluorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 154275750) has the molecular formula C19H20F3NO4 and a molecular weight of 383.37 g/mol. Its IUPAC name is 3-O-methyl 5-O-propan-2-yl 4-(2,3-difluorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-propan-2-yl 4-(2,3-difluorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID154275750
Molecular FormulaC19H20F3NO4
Molecular Weight383.37 g/mol
Exact Mass383.13
IUPAC Name3-O-methyl 5-O-propan-2-yl 4-(2,3-difluorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CF)NC(C)=C(C(=O)OC(C)C)C1c1cccc(F)c1F
InChIInChI=1S/C19H20F3NO4/c1-9(2)27-19(25)14-10(3)23-13(8-20)16(18(24)26-4)15(14)11-6-5-7-12(21)17(11)22/h5-7,9,15,23H,8H2,1-4H3
InChIKeyYNLFLKUHUWQMFG-UHFFFAOYSA-N
XLogP3.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-O-methyl 5-O-propan-2-yl 2-(fluoromethyl)-4-(2-fluoro-6-nitrophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 154138646
3-O-methyl 5-O-propan-2-yl 4-(3-chlorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70088466
5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70090342
3-O-methyl 5-O-propan-2-yl 4-[2-(benzenesulfonyl)-3,6-difluorophenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14170536
3-O-methyl 5-O-propan-2-yl 4-(2,4-dichlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 165367284
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 88511629
5-O-methyl 3-O-propan-2-yl 2-(2-aminoethoxymethyl)-4-(2,1,3-benzoxadiazol-4-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4713282
5-O-(1-isoindol-2-ylethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70061742
2,3-dihydroxybutanedioic acid;5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923032
methyl (4S)-4-[3-fluoro-2-[(1S)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
CID 162504978
methyl (4R)-4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
CID 166898421

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-propan-2-yl 4-(2,3-difluorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-propan-2-yl 4-(2,3-difluorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 154275750) is 3-O-methyl 5-O-propan-2-yl 4-(2,3-difluorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-propan-2-yl 4-(2,3-difluorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-propan-2-yl 4-(2,3-difluorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(CF)NC(C)=C(C(=O)OC(C)C)C1c1cccc(F)c1F.
What is the InChIKey of 3-O-methyl 5-O-propan-2-yl 4-(2,3-difluorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is YNLFLKUHUWQMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO4/c1-9(2)27-19(25)14-10(3)23-13(8-20)16(18(24)26-4)15(14)11-6-5-7-12(21)17(11)22/h5-7,9,15,23H,8H2,1-4H3.
What are the key properties of 3-O-methyl 5-O-propan-2-yl 4-(2,3-difluorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-propan-2-yl 4-(2,3-difluorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 383.37 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-propan-2-yl 4-(2,3-difluorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 154275750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).