ethyl 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-4-carboxylate

C20H20F3NO4 — CID 35512333

IUPACethyl 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CC1
InChIInChI=1S/C20H20F3NO4/c1-2-27-19(26)13-8-10-24(11-9-13)18(25)17-7-6-16(28-17)14-4-3-5-15(12-14)20(21,22)23/h3-7,12-13H,2,8-11H2,1H3
InChIKeyJXSNGNPHIXFTIN-UHFFFAOYSA-N
MW395.38 g/mol
LogP4.38
Rot. Bonds4

About ethyl 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-4-carboxylate

ethyl 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-4-carboxylate (PubChem CID 35512333) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is ethyl 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-4-carboxylate
PubChem CID35512333
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Nameethyl 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CC1
InChIInChI=1S/C20H20F3NO4/c1-2-27-19(26)13-8-10-24(11-9-13)18(25)17-7-6-16(28-17)14-4-3-5-15(12-14)20(21,22)23/h3-7,12-13H,2,8-11H2,1H3
InChIKeyJXSNGNPHIXFTIN-UHFFFAOYSA-N
XLogP4.38
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[5-(2-chlorophenyl)furan-2-carbonyl]piperidine-4-carboxylate
CID 27555148
ethyl 1-[2-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl]piperidine-4-carboxylate
CID 134799350
ethyl 1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]piperidine-4-carboxylate
CID 134799912
[4-(2-methylsulfonylethyl)piperazin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
CID 56534055
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
CID 24677649
(2,4-dimethoxyphenyl)-[4-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperazin-1-yl]methanone
CID 55904315
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
CID 39979245
1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-1,4-diazepan-5-one
CID 71936245
(3S,6S)-6-methyl-1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-3-carboxamide
CID 51957116
(E)-but-2-enedioic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
CID 158852236
(3R,6S)-6-methyl-1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-3-carboxamide
CID 51957118
ethyl 1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylate
CID 55486767

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-4-carboxylate (CID 35512333) is ethyl 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CC1.
What is the InChIKey of ethyl 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-4-carboxylate?
The InChIKey is JXSNGNPHIXFTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4/c1-2-27-19(26)13-8-10-24(11-9-13)18(25)17-7-6-16(28-17)14-4-3-5-15(12-14)20(21,22)23/h3-7,12-13H,2,8-11H2,1H3.
What are the key properties of ethyl 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-4-carboxylate?
ethyl 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-4-carboxylate has a molecular weight of 395.38 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 35512333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).