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

C19H20F3NO4 — CID 56981278

IUPAC5-O-ethyl 3-O-methyl (4S)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C19H20F3NO4/c1-5-27-18(25)15-11(3)23-10(2)14(17(24)26-4)16(15)12-8-6-7-9-13(12)19(20,21)22/h6-9,14,16H,5H2,1-4H3/t14?,16-/m1/s1
InChIKeyNKEHLQYIEPCXNA-BZSJEYESSA-N
MW383.37 g/mol
LogP3.89
Rot. Bonds4

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

5-O-ethyl 3-O-methyl (4S)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 56981278) has the molecular formula C19H20F3NO4 and a molecular weight of 383.37 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl (4S)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl (4S)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID56981278
Molecular FormulaC19H20F3NO4
Molecular Weight383.37 g/mol
Exact Mass383.13
IUPAC Name5-O-ethyl 3-O-methyl (4S)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C19H20F3NO4/c1-5-27-18(25)15-11(3)23-10(2)14(17(24)26-4)16(15)12-8-6-7-9-13(12)19(20,21)22/h6-9,14,16H,5H2,1-4H3/t14?,16-/m1/s1
InChIKeyNKEHLQYIEPCXNA-BZSJEYESSA-N
XLogP3.89
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl (4S)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl (4S)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 56981278) is 5-O-ethyl 3-O-methyl (4S)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl (4S)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl (4S)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of 5-O-ethyl 3-O-methyl (4S)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is NKEHLQYIEPCXNA-BZSJEYESSA-N. The full InChI is InChI=1S/C19H20F3NO4/c1-5-27-18(25)15-11(3)23-10(2)14(17(24)26-4)16(15)12-8-6-7-9-13(12)19(20,21)22/h6-9,14,16H,5H2,1-4H3/t14?,16-/m1/s1.
What are the key properties of 5-O-ethyl 3-O-methyl (4S)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl (4S)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 383.37 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl (4S)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 56981278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).