benzyl 4-[1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate

C25H29F2NO4 — CID 69364543

IUPACbenzyl 4-[1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)CC(c1cc(F)cc(F)c1)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H29F2NO4/c1-17(2)32-24(29)15-23(20-12-21(26)14-22(27)13-20)19-8-10-28(11-9-19)25(30)31-16-18-6-4-3-5-7-18/h3-7,12-14,17,19,23H,8-11,15-16H2,1-2H3
InChIKeyRNDQMKJBMWNDKW-UHFFFAOYSA-N
MW445.51 g/mol
LogP5.44
Rot. Bonds7

About benzyl 4-[1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate

benzyl 4-[1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate (PubChem CID 69364543) has the molecular formula C25H29F2NO4 and a molecular weight of 445.51 g/mol. Its IUPAC name is benzyl 4-[1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate
PubChem CID69364543
Molecular FormulaC25H29F2NO4
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Namebenzyl 4-[1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)CC(c1cc(F)cc(F)c1)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H29F2NO4/c1-17(2)32-24(29)15-23(20-12-21(26)14-22(27)13-20)19-8-10-28(11-9-19)25(30)31-16-18-6-4-3-5-7-18/h3-7,12-14,17,19,23H,8-11,15-16H2,1-2H3
InChIKeyRNDQMKJBMWNDKW-UHFFFAOYSA-N
XLogP5.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate (CID 69364543) is benzyl 4-[1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate is CC(C)OC(=O)CC(c1cc(F)cc(F)c1)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate?
The InChIKey is RNDQMKJBMWNDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2NO4/c1-17(2)32-24(29)15-23(20-12-21(26)14-22(27)13-20)19-8-10-28(11-9-19)25(30)31-16-18-6-4-3-5-7-18/h3-7,12-14,17,19,23H,8-11,15-16H2,1-2H3.
What are the key properties of benzyl 4-[1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate?
benzyl 4-[1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate has a molecular weight of 445.51 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-(3,5-difluorophenyl)-3-oxo-3-propan-2-yloxypropyl]piperidine-1-carboxylate is sourced from PubChem (CID 69364543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).