4-O-[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate

C22H29F3N2O5 — CID 46681052

IUPAC4-O-[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
SMILESCCCC(NC(=O)C(C)OC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C22H29F3N2O5/c1-3-7-18(16-8-5-4-6-9-16)26-19(28)15(2)32-20(29)17-10-12-27(13-11-17)21(30)31-14-22(23,24)25/h4-6,8-9,15,17-18H,3,7,10-14H2,1-2H3,(H,26,28)
InChIKeyJHRDMKMXWHCZIN-UHFFFAOYSA-N
MW458.48 g/mol
LogP3.99
Rot. Bonds8

About 4-O-[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate

4-O-[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate (PubChem CID 46681052) has the molecular formula C22H29F3N2O5 and a molecular weight of 458.48 g/mol. Its IUPAC name is 4-O-[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
PubChem CID46681052
Molecular FormulaC22H29F3N2O5
Molecular Weight458.48 g/mol
Exact Mass458.20
IUPAC Name4-O-[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
SMILESCCCC(NC(=O)C(C)OC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C22H29F3N2O5/c1-3-7-18(16-8-5-4-6-9-16)26-19(28)15(2)32-20(29)17-10-12-27(13-11-17)21(30)31-14-22(23,24)25/h4-6,8-9,15,17-18H,3,7,10-14H2,1-2H3,(H,26,28)
InChIKeyJHRDMKMXWHCZIN-UHFFFAOYSA-N
XLogP3.99
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-O-[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate (CID 46681052) is 4-O-[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate is CCCC(NC(=O)C(C)OC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1)c1ccccc1.
What is the InChIKey of 4-O-[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
The InChIKey is JHRDMKMXWHCZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O5/c1-3-7-18(16-8-5-4-6-9-16)26-19(28)15(2)32-20(29)17-10-12-27(13-11-17)21(30)31-14-22(23,24)25/h4-6,8-9,15,17-18H,3,7,10-14H2,1-2H3,(H,26,28).
What are the key properties of 4-O-[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
4-O-[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate has a molecular weight of 458.48 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate is sourced from PubChem (CID 46681052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).