2-(acetyloxymethyl)-4-[3,5-difluoro-2-(1-fluoroethyl)phenyl]-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine-3-carboxylic acid

C20H20F3NO6 — CID 175395102

IUPAC2-(acetyloxymethyl)-4-[3,5-difluoro-2-(1-fluoroethyl)phenyl]-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C)NC(COC(C)=O)=C(C(=O)O)C1c1cc(F)cc(F)c1C(C)F
InChIInChI=1S/C20H20F3NO6/c1-8(21)15-12(5-11(22)6-13(15)23)17-16(20(28)29-4)9(2)24-14(7-30-10(3)25)18(17)19(26)27/h5-6,8,17,24H,7H2,1-4H3,(H,26,27)
InChIKeyHRIGVXXQDXNGIM-UHFFFAOYSA-N
MW427.38 g/mol
LogP3.03
Rot. Bonds6

About 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(1-fluoroethyl)phenyl]-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine-3-carboxylic acid

2-(acetyloxymethyl)-4-[3,5-difluoro-2-(1-fluoroethyl)phenyl]-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 175395102) has the molecular formula C20H20F3NO6 and a molecular weight of 427.38 g/mol. Its IUPAC name is 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(1-fluoroethyl)phenyl]-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(acetyloxymethyl)-4-[3,5-difluoro-2-(1-fluoroethyl)phenyl]-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID175395102
Molecular FormulaC20H20F3NO6
Molecular Weight427.38 g/mol
Exact Mass427.12
IUPAC Name2-(acetyloxymethyl)-4-[3,5-difluoro-2-(1-fluoroethyl)phenyl]-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C)NC(COC(C)=O)=C(C(=O)O)C1c1cc(F)cc(F)c1C(C)F
InChIInChI=1S/C20H20F3NO6/c1-8(21)15-12(5-11(22)6-13(15)23)17-16(20(28)29-4)9(2)24-14(7-30-10(3)25)18(17)19(26)27/h5-6,8,17,24H,7H2,1-4H3,(H,26,27)
InChIKeyHRIGVXXQDXNGIM-UHFFFAOYSA-N
XLogP3.03
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(acetyloxymethyl)-4-[2-(difluoromethyl)-3,5-difluorophenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 175392595
3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-(2-ethyl-3,5-difluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 162497993
methyl (4R)-4-[3,5-difluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;molecular hydrogen
CID 162519203
4-[3,5-difluoro-2-[(1S)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylic acid
CID 175392581
methyl (4R)-4-[3,5-difluoro-2-[(1S)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[3,5-difluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 163412060
3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[5-amino-4-(1-fluoroethyl)-3-pyridinyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 176631830
methyl (4S)-1-[2,6-difluoro-3-[(1S)-1-fluoroethyl]-4-[(4S)-3-methoxycarbonyl-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-4-yl]phenyl]-4-[3,5-difluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-methyl-5-oxo-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate
CID 166890162
3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 139655399
diethyl 2-(acetyloxymethyl)-4-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70590356
3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4R)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 163762292
3-O-methyl 5-O-propan-2-yl 4-(2,3-difluorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 154275750
(4S)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 1489129

Frequently Asked Questions

What is the IUPAC name of 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(1-fluoroethyl)phenyl]-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(1-fluoroethyl)phenyl]-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine-3-carboxylic acid (CID 175395102) is 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(1-fluoroethyl)phenyl]-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(1-fluoroethyl)phenyl]-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(1-fluoroethyl)phenyl]-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine-3-carboxylic acid is COC(=O)C1=C(C)NC(COC(C)=O)=C(C(=O)O)C1c1cc(F)cc(F)c1C(C)F.
What is the InChIKey of 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(1-fluoroethyl)phenyl]-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is HRIGVXXQDXNGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO6/c1-8(21)15-12(5-11(22)6-13(15)23)17-16(20(28)29-4)9(2)24-14(7-30-10(3)25)18(17)19(26)27/h5-6,8,17,24H,7H2,1-4H3,(H,26,27).
What are the key properties of 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(1-fluoroethyl)phenyl]-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine-3-carboxylic acid?
2-(acetyloxymethyl)-4-[3,5-difluoro-2-(1-fluoroethyl)phenyl]-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 427.38 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(1-fluoroethyl)phenyl]-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 175395102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).