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

C25H24F3NO6S — CID 14170536

IUPAC3-O-methyl 5-O-propan-2-yl 4-[2-(benzenesulfonyl)-3,6-difluorophenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CF)NC(C)=C(C(=O)OC(C)C)C1c1c(F)ccc(F)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H24F3NO6S/c1-13(2)35-25(31)19-14(3)29-18(12-26)21(24(30)34-4)22(19)20-16(27)10-11-17(28)23(20)36(32,33)15-8-6-5-7-9-15/h5-11,13,22,29H,12H2,1-4H3
InChIKeyIECBYRZOILMSKM-UHFFFAOYSA-N
MW523.53 g/mol
LogP4.11
Rot. Bonds7

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

3-O-methyl 5-O-propan-2-yl 4-[2-(benzenesulfonyl)-3,6-difluorophenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 14170536) has the molecular formula C25H24F3NO6S and a molecular weight of 523.53 g/mol. Its IUPAC name is 3-O-methyl 5-O-propan-2-yl 4-[2-(benzenesulfonyl)-3,6-difluorophenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-propan-2-yl 4-[2-(benzenesulfonyl)-3,6-difluorophenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID14170536
Molecular FormulaC25H24F3NO6S
Molecular Weight523.53 g/mol
Exact Mass523.13
IUPAC Name3-O-methyl 5-O-propan-2-yl 4-[2-(benzenesulfonyl)-3,6-difluorophenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CF)NC(C)=C(C(=O)OC(C)C)C1c1c(F)ccc(F)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H24F3NO6S/c1-13(2)35-25(31)19-14(3)29-18(12-26)21(24(30)34-4)22(19)20-16(27)10-11-17(28)23(20)36(32,33)15-8-6-5-7-9-15/h5-11,13,22,29H,12H2,1-4H3
InChIKeyIECBYRZOILMSKM-UHFFFAOYSA-N
XLogP4.11
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(2,3-difluorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 154275750
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
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
3-O-methyl 5-O-propan-2-yl 4-(2,4-dichlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 165367284
3-O-methyl 5-O-propan-2-yl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-(pyrimidin-2-yloxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 154133076
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 70040780
5-O-methyl 3-O-propan-2-yl 2-[(5-amino-1,2,4-triazol-1-yl)methyl]-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 88663580
3-O-methyl 5-O-propan-2-yl 2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11728858
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

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-propan-2-yl 4-[2-(benzenesulfonyl)-3,6-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-(benzenesulfonyl)-3,6-difluorophenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 14170536) is 3-O-methyl 5-O-propan-2-yl 4-[2-(benzenesulfonyl)-3,6-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-(benzenesulfonyl)-3,6-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-(benzenesulfonyl)-3,6-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)C1c1c(F)ccc(F)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-O-methyl 5-O-propan-2-yl 4-[2-(benzenesulfonyl)-3,6-difluorophenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is IECBYRZOILMSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO6S/c1-13(2)35-25(31)19-14(3)29-18(12-26)21(24(30)34-4)22(19)20-16(27)10-11-17(28)23(20)36(32,33)15-8-6-5-7-9-15/h5-11,13,22,29H,12H2,1-4H3.
What are the key properties of 3-O-methyl 5-O-propan-2-yl 4-[2-(benzenesulfonyl)-3,6-difluorophenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-propan-2-yl 4-[2-(benzenesulfonyl)-3,6-difluorophenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 523.53 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-propan-2-yl 4-[2-(benzenesulfonyl)-3,6-difluorophenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 14170536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).