[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

C25H27F3N2O5 — CID 46695725

IUPAC[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCOc1ccccc1NC(=O)C(C)OC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H27F3N2O5/c1-3-34-21-7-5-4-6-20(21)29-22(31)16(2)35-24(33)18-12-14-30(15-13-18)23(32)17-8-10-19(11-9-17)25(26,27)28/h4-11,16,18H,3,12-15H2,1-2H3,(H,29,31)
InChIKeyJLDYSRMVJZLTNU-UHFFFAOYSA-N
MW492.49 g/mol
LogP4.53
Rot. Bonds7

About [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 46695725) has the molecular formula C25H27F3N2O5 and a molecular weight of 492.49 g/mol. Its IUPAC name is [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID46695725
Molecular FormulaC25H27F3N2O5
Molecular Weight492.49 g/mol
Exact Mass492.19
IUPAC Name[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCOc1ccccc1NC(=O)C(C)OC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H27F3N2O5/c1-3-34-21-7-5-4-6-20(21)29-22(31)16(2)35-24(33)18-12-14-30(15-13-18)23(32)17-8-10-19(11-9-17)25(26,27)28/h4-11,16,18H,3,12-15H2,1-2H3,(H,29,31)
InChIKeyJLDYSRMVJZLTNU-UHFFFAOYSA-N
XLogP4.53
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 46695758
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 46695903
1-(4-tert-butylbenzoyl)-N-(2-ethoxyphenyl)piperidine-4-carboxamide
CID 126062025
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 55508380
[(2S)-1-amino-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543591
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7360104
2-(2-ethoxyphenoxy)-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetamide
CID 108552674
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 55320940
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 46622384
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 8940433
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7360041
N-[2-(propan-2-ylcarbamoyl)phenyl]-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 55672910

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 46695725) is [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CCOc1ccccc1NC(=O)C(C)OC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is JLDYSRMVJZLTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O5/c1-3-34-21-7-5-4-6-20(21)29-22(31)16(2)35-24(33)18-12-14-30(15-13-18)23(32)17-8-10-19(11-9-17)25(26,27)28/h4-11,16,18H,3,12-15H2,1-2H3,(H,29,31).
What are the key properties of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 492.49 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 46695725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).