1-[(E)-5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pent-3-enyl]-4-phenylpiperidine-4-carbonitrile

C26H27F2N3O2 — CID 22993488

IUPAC1-[(E)-5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pent-3-enyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(CC/C=C/CN2C(=O)OCC2c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C26H27F2N3O2/c27-22-10-9-20(17-23(22)28)24-18-33-25(32)31(24)14-6-2-5-13-30-15-11-26(19-29,12-16-30)21-7-3-1-4-8-21/h1-4,6-10,17,24H,5,11-16,18H2/b6-2+
InChIKeyBSTOFRVRBDEEOG-QHHAFSJGSA-N
MW451.52 g/mol
LogP4.96
Rot. Bonds7

About 1-[(E)-5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pent-3-enyl]-4-phenylpiperidine-4-carbonitrile

1-[(E)-5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pent-3-enyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 22993488) has the molecular formula C26H27F2N3O2 and a molecular weight of 451.52 g/mol. Its IUPAC name is 1-[(E)-5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pent-3-enyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[(E)-5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pent-3-enyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID22993488
Molecular FormulaC26H27F2N3O2
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name1-[(E)-5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pent-3-enyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(CC/C=C/CN2C(=O)OCC2c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C26H27F2N3O2/c27-22-10-9-20(17-23(22)28)24-18-33-25(32)31(24)14-6-2-5-13-30-15-11-26(19-29,12-16-30)21-7-3-1-4-8-21/h1-4,6-10,17,24H,5,11-16,18H2/b6-2+
InChIKeyBSTOFRVRBDEEOG-QHHAFSJGSA-N
XLogP4.96
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pent-3-enyl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[(E)-5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pent-3-enyl]-4-phenylpiperidine-4-carbonitrile (CID 22993488) is 1-[(E)-5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pent-3-enyl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[(E)-5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pent-3-enyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[(E)-5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pent-3-enyl]-4-phenylpiperidine-4-carbonitrile is N#CC1(c2ccccc2)CCN(CC/C=C/CN2C(=O)OCC2c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-[(E)-5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pent-3-enyl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is BSTOFRVRBDEEOG-QHHAFSJGSA-N. The full InChI is InChI=1S/C26H27F2N3O2/c27-22-10-9-20(17-23(22)28)24-18-33-25(32)31(24)14-6-2-5-13-30-15-11-26(19-29,12-16-30)21-7-3-1-4-8-21/h1-4,6-10,17,24H,5,11-16,18H2/b6-2+.
What are the key properties of 1-[(E)-5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pent-3-enyl]-4-phenylpiperidine-4-carbonitrile?
1-[(E)-5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pent-3-enyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 451.52 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-5-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]pent-3-enyl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 22993488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).