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

C25H24F3NO4 — CID 54204221

IUPAC5-O-methyl 3-O-propan-2-yl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(c2ccccc2)N=C(C)C(C(=O)OC(C)C)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C25H24F3NO4/c1-14(2)33-24(31)19-15(3)29-22(16-10-6-5-7-11-16)21(23(30)32-4)20(19)17-12-8-9-13-18(17)25(26,27)28/h5-14,19-20H,1-4H3
InChIKeyPRJIHBKUZVCEOK-UHFFFAOYSA-N
MW459.46 g/mol
LogP5.42
Rot. Bonds5

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

5-O-methyl 3-O-propan-2-yl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54204221) has the molecular formula C25H24F3NO4 and a molecular weight of 459.46 g/mol. Its IUPAC name is 5-O-methyl 3-O-propan-2-yl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-methyl 3-O-propan-2-yl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54204221
Molecular FormulaC25H24F3NO4
Molecular Weight459.46 g/mol
Exact Mass459.17
IUPAC Name5-O-methyl 3-O-propan-2-yl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(c2ccccc2)N=C(C)C(C(=O)OC(C)C)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C25H24F3NO4/c1-14(2)33-24(31)19-15(3)29-22(16-10-6-5-7-11-16)21(23(30)32-4)20(19)17-12-8-9-13-18(17)25(26,27)28/h5-14,19-20H,1-4H3
InChIKeyPRJIHBKUZVCEOK-UHFFFAOYSA-N
XLogP5.42
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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
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
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
5-O-ethyl 3-O-methyl 2-methyl-6-(3-phenylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980528
diethyl 2-methyl-6-[(E)-2-phenylethenyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 20034588
Diethyl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 20238645
diethyl 1-(N-ethyl-C-phenylcarbonimidoyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 20561390
diethyl 2,6-dimethyl-1-(C-phenyl-N-propylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 20561394
diethyl 2,6-dimethyl-1-[N-(2-methylpropyl)-C-phenylcarbonimidoyl]-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 20561407

Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 3-O-propan-2-yl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-methyl 3-O-propan-2-yl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 54204221) is 5-O-methyl 3-O-propan-2-yl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-methyl 3-O-propan-2-yl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-methyl 3-O-propan-2-yl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(c2ccccc2)N=C(C)C(C(=O)OC(C)C)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 5-O-methyl 3-O-propan-2-yl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is PRJIHBKUZVCEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO4/c1-14(2)33-24(31)19-15(3)29-22(16-10-6-5-7-11-16)21(23(30)32-4)20(19)17-12-8-9-13-18(17)25(26,27)28/h5-14,19-20H,1-4H3.
What are the key properties of 5-O-methyl 3-O-propan-2-yl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-methyl 3-O-propan-2-yl 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, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 3-O-propan-2-yl 2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54204221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).