diethyl 2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

C21H22F3NO4 — CID 71575871

IUPACdiethyl 2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CNC(C2CC2)=C(C(=O)OCC)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO4/c1-3-28-19(26)15-11-25-18(13-5-6-13)17(20(27)29-4-2)16(15)12-7-9-14(10-8-12)21(22,23)24/h7-11,13,16,25H,3-6H2,1-2H3
InChIKeyNEOPBVDMXFVELK-UHFFFAOYSA-N
MW409.40 g/mol
LogP4.07
Rot. Bonds6

About diethyl 2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 71575871) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is diethyl 2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID71575871
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Namediethyl 2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CNC(C2CC2)=C(C(=O)OCC)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO4/c1-3-28-19(26)15-11-25-18(13-5-6-13)17(20(27)29-4-2)16(15)12-7-9-14(10-8-12)21(22,23)24/h7-11,13,16,25H,3-6H2,1-2H3
InChIKeyNEOPBVDMXFVELK-UHFFFAOYSA-N
XLogP4.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 5205923
ethyl 2-amino-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 135035188
ethyl 2-(4-cyclopropylphenyl)-2,2-difluoroacetate
CID 118647046
ethyl (6S)-3-methyl-2-oxo-4-phenyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 51418560
ethyl 6-methyl-2-sulfanylidene-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 56673681
ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 22064077
ethyl (4R)-4-methyl-2-oxo-6-[[4-(trifluoromethyl)benzoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7859914
diethyl 2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 139755755
ethyl (6R)-3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93139110
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1069788
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazole-4-carboxylate
CID 67840056

Frequently Asked Questions

What is the IUPAC name of diethyl 2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 71575871) is diethyl 2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=CNC(C2CC2)=C(C(=O)OCC)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of diethyl 2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is NEOPBVDMXFVELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4/c1-3-28-19(26)15-11-25-18(13-5-6-13)17(20(27)29-4-2)16(15)12-7-9-14(10-8-12)21(22,23)24/h7-11,13,16,25H,3-6H2,1-2H3.
What are the key properties of diethyl 2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 409.40 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 71575871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).