[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C24H25F2NO4 — CID 3943092

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(C=Cc1ccc(OC(F)F)cc1)OCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H25F2NO4/c25-24(26)31-21-9-6-18(7-10-21)8-11-23(29)30-17-22(28)27-14-12-20(13-15-27)16-19-4-2-1-3-5-19/h1-11,20,24H,12-17H2
InChIKeyUGKWBYYGXDHLSG-UHFFFAOYSA-N
MW429.46 g/mol
LogP4.33
Rot. Bonds8

About [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 3943092) has the molecular formula C24H25F2NO4 and a molecular weight of 429.46 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID3943092
Molecular FormulaC24H25F2NO4
Molecular Weight429.46 g/mol
Exact Mass429.18
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(C=Cc1ccc(OC(F)F)cc1)OCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H25F2NO4/c25-24(26)31-21-9-6-18(7-10-21)8-11-23(29)30-17-22(28)27-14-12-20(13-15-27)16-19-4-2-1-3-5-19/h1-11,20,24H,12-17H2
InChIKeyUGKWBYYGXDHLSG-UHFFFAOYSA-N
XLogP4.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2388361
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4180003
1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 887161
(E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one
CID 84552569
[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2128324
1-(4-benzylpiperidin-1-yl)-2-[2-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]ethanone
CID 21053636
[2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 6212532
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 16503553
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 27875047
1-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 2362965
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 23827029

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 3943092) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate is O=C(C=Cc1ccc(OC(F)F)cc1)OCC(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is UGKWBYYGXDHLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2NO4/c25-24(26)31-21-9-6-18(7-10-21)8-11-23(29)30-17-22(28)27-14-12-20(13-15-27)16-19-4-2-1-3-5-19/h1-11,20,24H,12-17H2.
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 429.46 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 3943092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).