diethyl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

C25H24F3NO4 — CID 54200341

IUPACdiethyl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=C(C)C(C(=O)OCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C25H24F3NO4/c1-4-32-23(30)19-15(3)29-22(16-11-7-6-8-12-16)21(24(31)33-5-2)20(19)17-13-9-10-14-18(17)25(26,27)28/h6-14,19-20H,4-5H2,1-3H3
InChIKeyPOUBUDQDWGWIEX-UHFFFAOYSA-N
MW459.46 g/mol
LogP5.42
Rot. Bonds6

About diethyl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54200341) has the molecular formula C25H24F3NO4 and a molecular weight of 459.46 g/mol. Its IUPAC name is diethyl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54200341
Molecular FormulaC25H24F3NO4
Molecular Weight459.46 g/mol
Exact Mass459.17
IUPAC Namediethyl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=C(C)C(C(=O)OCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C25H24F3NO4/c1-4-32-23(30)19-15(3)29-22(16-11-7-6-8-12-16)21(24(31)33-5-2)20(19)17-13-9-10-14-18(17)25(26,27)28/h6-14,19-20H,4-5H2,1-3H3
InChIKeyPOUBUDQDWGWIEX-UHFFFAOYSA-N
XLogP5.42
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 7-(4-fluorophenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 74719095
Diethyl 2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 53648057
Diethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54212058
Diethyl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 78423195
3-O-methyl 5-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 53676623
diethyl 2,6-dimethyl-1-(N-methyl-C-phenylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 12800787
bis(prop-2-enyl) 1,2,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 13121204
3-Methyl 5-ethyl 1,4-dihydro-2,4-di-(4-fluorophenyl)-6-isopropylpyridine-3,5-di-carboxylate
CID 15817268
5-O-ethyl 3-O-methyl 2-methyl-6-(2-phenylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980420
3-O-ethyl 5-O-methyl 2-(3-amino-3-phenylpropyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980439
3-O-ethyl 5-O-methyl 2-(3-azido-3-phenylpropyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980473
5-O-ethyl 3-O-methyl 2-methyl-6-(3-phenylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980528

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 54200341) is diethyl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(c2ccccc2)N=C(C)C(C(=O)OCC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of diethyl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is POUBUDQDWGWIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO4/c1-4-32-23(30)19-15(3)29-22(16-11-7-6-8-12-16)21(24(31)33-5-2)20(19)17-13-9-10-14-18(17)25(26,27)28/h6-14,19-20H,4-5H2,1-3H3.
What are the key properties of diethyl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 459.46 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54200341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).