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

C24H21ClF5N3O5 — CID 154133076

IUPAC3-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
SMILESCOC(=O)C1=C(CF)NC(COc2ncccn2)=C(C(=O)OC(C)C)C1c1c(F)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C24H21ClF5N3O5/c1-11(2)38-22(35)18-15(10-37-23-31-7-4-8-32-23)33-14(9-26)17(21(34)36-3)19(18)16-13(27)6-5-12(25)20(16)24(28,29)30/h4-8,11,19,33H,9-10H2,1-3H3
InChIKeyNEQORENQSFNNBG-UHFFFAOYSA-N
MW561.89 g/mol
LogP4.66
Rot. Bonds8

About 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

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 (PubChem CID 154133076) has the molecular formula C24H21ClF5N3O5 and a molecular weight of 561.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID154133076
Molecular FormulaC24H21ClF5N3O5
Molecular Weight561.89 g/mol
Exact Mass561.11
IUPAC Name3-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
SMILESCOC(=O)C1=C(CF)NC(COc2ncccn2)=C(C(=O)OC(C)C)C1c1c(F)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C24H21ClF5N3O5/c1-11(2)38-22(35)18-15(10-37-23-31-7-4-8-32-23)33-14(9-26)17(21(34)36-3)19(18)16-13(27)6-5-12(25)20(16)24(28,29)30/h4-8,11,19,33H,9-10H2,1-3H3
InChIKeyNEQORENQSFNNBG-UHFFFAOYSA-N
XLogP4.66
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.89
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(CF)NC(COc2ncccn2)=C(C(=O)OC(C)C)C1c1c(F)ccc(Cl)c1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is NEQORENQSFNNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF5N3O5/c1-11(2)38-22(35)18-15(10-37-23-31-7-4-8-32-23)33-14(9-26)17(21(34)36-3)19(18)16-13(27)6-5-12(25)20(16)24(28,29)30/h4-8,11,19,33H,9-10H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 561.89 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154133076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).