benzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate

C24H26F3NO4 — CID 59009416

IUPACbenzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)C(Cc1cc(F)c(F)cc1F)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H26F3NO4/c1-2-31-23(29)19(12-18-13-21(26)22(27)14-20(18)25)17-8-10-28(11-9-17)24(30)32-15-16-6-4-3-5-7-16/h3-7,13-14,17,19H,2,8-12,15H2,1H3
InChIKeyGVTSKOADGBXDPH-UHFFFAOYSA-N
MW449.47 g/mol
LogP4.87
Rot. Bonds7

About benzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate

benzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate (PubChem CID 59009416) has the molecular formula C24H26F3NO4 and a molecular weight of 449.47 g/mol. Its IUPAC name is benzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate
PubChem CID59009416
Molecular FormulaC24H26F3NO4
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Namebenzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)C(Cc1cc(F)c(F)cc1F)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H26F3NO4/c1-2-31-23(29)19(12-18-13-21(26)22(27)14-20(18)25)17-8-10-28(11-9-17)24(30)32-15-16-6-4-3-5-7-16/h3-7,13-14,17,19H,2,8-12,15H2,1H3
InChIKeyGVTSKOADGBXDPH-UHFFFAOYSA-N
XLogP4.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate (CID 59009416) is benzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate is CCOC(=O)C(Cc1cc(F)c(F)cc1F)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate?
The InChIKey is GVTSKOADGBXDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO4/c1-2-31-23(29)19(12-18-13-21(26)22(27)14-20(18)25)17-8-10-28(11-9-17)24(30)32-15-16-6-4-3-5-7-16/h3-7,13-14,17,19H,2,8-12,15H2,1H3.
What are the key properties of benzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate?
benzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate has a molecular weight of 449.47 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-ethoxy-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59009416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).