ethyl 3-acetyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate

C19H20F3NO3 — CID 54567498

IUPACethyl 3-acetyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(C)=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3NO3/c1-5-26-18(25)16-11(3)23-10(2)15(12(4)24)17(16)13-7-6-8-14(9-13)19(20,21)22/h6-9,15,17H,5H2,1-4H3
InChIKeyZUWOCUDAANSWJH-UHFFFAOYSA-N
MW367.37 g/mol
LogP4.31
Rot. Bonds4

About ethyl 3-acetyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate

ethyl 3-acetyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 54567498) has the molecular formula C19H20F3NO3 and a molecular weight of 367.37 g/mol. Its IUPAC name is ethyl 3-acetyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID54567498
Molecular FormulaC19H20F3NO3
Molecular Weight367.37 g/mol
Exact Mass367.14
IUPAC Nameethyl 3-acetyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(C)=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3NO3/c1-5-26-18(25)16-11(3)23-10(2)15(12(4)24)17(16)13-7-6-8-14(9-13)19(20,21)22/h6-9,15,17H,5H2,1-4H3
InChIKeyZUWOCUDAANSWJH-UHFFFAOYSA-N
XLogP4.31
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 3-acetyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (CID 54567498) is ethyl 3-acetyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 3-acetyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 3-acetyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N=C(C)C(C(C)=O)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-acetyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is ZUWOCUDAANSWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO3/c1-5-26-18(25)16-11(3)23-10(2)15(12(4)24)17(16)13-7-6-8-14(9-13)19(20,21)22/h6-9,15,17H,5H2,1-4H3.
What are the key properties of ethyl 3-acetyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
ethyl 3-acetyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 367.37 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 54567498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).