diethyl 4-phenyl-2,6-bis(trifluoromethyl)-2,3-dihydropyridine-3,5-dicarboxylate

C19H17F6NO4 — CID 88705457

IUPACdiethyl 4-phenyl-2,6-bis(trifluoromethyl)-2,3-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)C(C(=O)OCC)C(C(F)(F)F)N=C1C(F)(F)F
InChIInChI=1S/C19H17F6NO4/c1-3-29-16(27)12-11(10-8-6-5-7-9-10)13(17(28)30-4-2)15(19(23,24)25)26-14(12)18(20,21)22/h5-9,12,14H,3-4H2,1-2H3
InChIKeyFMDPCTZYHISUQL-UHFFFAOYSA-N
MW437.34 g/mol
LogP4.13
Rot. Bonds5

About diethyl 4-phenyl-2,6-bis(trifluoromethyl)-2,3-dihydropyridine-3,5-dicarboxylate

diethyl 4-phenyl-2,6-bis(trifluoromethyl)-2,3-dihydropyridine-3,5-dicarboxylate (PubChem CID 88705457) has the molecular formula C19H17F6NO4 and a molecular weight of 437.34 g/mol. Its IUPAC name is diethyl 4-phenyl-2,6-bis(trifluoromethyl)-2,3-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-phenyl-2,6-bis(trifluoromethyl)-2,3-dihydropyridine-3,5-dicarboxylate
PubChem CID88705457
Molecular FormulaC19H17F6NO4
Molecular Weight437.34 g/mol
Exact Mass437.11
IUPAC Namediethyl 4-phenyl-2,6-bis(trifluoromethyl)-2,3-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)C(C(=O)OCC)C(C(F)(F)F)N=C1C(F)(F)F
InChIInChI=1S/C19H17F6NO4/c1-3-29-16(27)12-11(10-8-6-5-7-9-10)13(17(28)30-4-2)15(19(23,24)25)26-14(12)18(20,21)22/h5-9,12,14H,3-4H2,1-2H3
InChIKeyFMDPCTZYHISUQL-UHFFFAOYSA-N
XLogP4.13
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-phenyl-2,6-bis(trifluoromethyl)-2,3-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-phenyl-2,6-bis(trifluoromethyl)-2,3-dihydropyridine-3,5-dicarboxylate (CID 88705457) is diethyl 4-phenyl-2,6-bis(trifluoromethyl)-2,3-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-phenyl-2,6-bis(trifluoromethyl)-2,3-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-phenyl-2,6-bis(trifluoromethyl)-2,3-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(c2ccccc2)C(C(=O)OCC)C(C(F)(F)F)N=C1C(F)(F)F.
What is the InChIKey of diethyl 4-phenyl-2,6-bis(trifluoromethyl)-2,3-dihydropyridine-3,5-dicarboxylate?
The InChIKey is FMDPCTZYHISUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6NO4/c1-3-29-16(27)12-11(10-8-6-5-7-9-10)13(17(28)30-4-2)15(19(23,24)25)26-14(12)18(20,21)22/h5-9,12,14H,3-4H2,1-2H3.
What are the key properties of diethyl 4-phenyl-2,6-bis(trifluoromethyl)-2,3-dihydropyridine-3,5-dicarboxylate?
diethyl 4-phenyl-2,6-bis(trifluoromethyl)-2,3-dihydropyridine-3,5-dicarboxylate has a molecular weight of 437.34 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-phenyl-2,6-bis(trifluoromethyl)-2,3-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 88705457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).