methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate

C19H20F5NO5 — CID 66731733

IUPACmethyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)C1CCN(C(=O)OC)C(c2cc(F)c(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C19H20F5NO5/c1-3-30-16(27)9-15(26)10-4-5-25(18(28)29-2)14(8-10)11-6-12(20)17(13(21)7-11)19(22,23)24/h6-7,10,14H,3-5,8-9H2,1-2H3
InChIKeyIWPJHAFQEIUEMP-UHFFFAOYSA-N
MW437.36 g/mol
LogP4.03
Rot. Bonds5

About methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate

methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate (PubChem CID 66731733) has the molecular formula C19H20F5NO5 and a molecular weight of 437.36 g/mol. Its IUPAC name is methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
PubChem CID66731733
Molecular FormulaC19H20F5NO5
Molecular Weight437.36 g/mol
Exact Mass437.13
IUPAC Namemethyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)C1CCN(C(=O)OC)C(c2cc(F)c(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C19H20F5NO5/c1-3-30-16(27)9-15(26)10-4-5-25(18(28)29-2)14(8-10)11-6-12(20)17(13(21)7-11)19(22,23)24/h6-7,10,14H,3-5,8-9H2,1-2H3
InChIKeyIWPJHAFQEIUEMP-UHFFFAOYSA-N
XLogP4.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
The IUPAC name of methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate (CID 66731733) is methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate.
What is the SMILES notation for methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
The canonical SMILES for methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate is CCOC(=O)CC(=O)C1CCN(C(=O)OC)C(c2cc(F)c(C(F)(F)F)c(F)c2)C1.
What is the InChIKey of methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
The InChIKey is IWPJHAFQEIUEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F5NO5/c1-3-30-16(27)9-15(26)10-4-5-25(18(28)29-2)14(8-10)11-6-12(20)17(13(21)7-11)19(22,23)24/h6-7,10,14H,3-5,8-9H2,1-2H3.
What are the key properties of methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate has a molecular weight of 437.36 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate is sourced from PubChem (CID 66731733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).