3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

C20H22F3NO4 — CID 54283395

IUPAC3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OC(C)C)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C20H22F3NO4/c1-10(2)28-19(26)16-12(4)24-11(3)15(18(25)27-5)17(16)13-8-6-7-9-14(13)20(21,22)23/h6-10,15,17H,1-5H3
InChIKeyRSJYTMKQLYESKC-UHFFFAOYSA-N
MW397.39 g/mol
LogP4.28
Rot. Bonds4

About 3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54283395) has the molecular formula C20H22F3NO4 and a molecular weight of 397.39 g/mol. Its IUPAC name is 3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54283395
Molecular FormulaC20H22F3NO4
Molecular Weight397.39 g/mol
Exact Mass397.15
IUPAC Name3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OC(C)C)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C20H22F3NO4/c1-10(2)28-19(26)16-12(4)24-11(3)15(18(25)27-5)17(16)13-8-6-7-9-14(13)20(21,22)23/h6-10,15,17H,1-5H3
InChIKeyRSJYTMKQLYESKC-UHFFFAOYSA-N
XLogP4.28
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 54283395) is 3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)OC(C)C)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RSJYTMKQLYESKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO4/c1-10(2)28-19(26)16-12(4)24-11(3)15(18(25)27-5)17(16)13-8-6-7-9-14(13)20(21,22)23/h6-10,15,17H,1-5H3.
What are the key properties of 3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 397.39 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 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 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54283395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).