5-[[[1-[3,3-bis(4-fluorophenyl)propanoyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile

C28H24F3N3O2 — CID 87661560

IUPAC5-[[[1-[3,3-bis(4-fluorophenyl)propanoyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CON=C2CCN(C(=O)CC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C28H24F3N3O2/c29-23-6-2-20(3-7-23)26(21-4-8-24(30)9-5-21)16-28(35)34-13-11-25(12-14-34)33-36-18-19-1-10-27(31)22(15-19)17-32/h1-10,15,26H,11-14,16,18H2
InChIKeyOEIVPSRZKMERKU-UHFFFAOYSA-N
MW491.51 g/mol
LogP5.69
Rot. Bonds7

About 5-[[[1-[3,3-bis(4-fluorophenyl)propanoyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile

5-[[[1-[3,3-bis(4-fluorophenyl)propanoyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile (PubChem CID 87661560) has the molecular formula C28H24F3N3O2 and a molecular weight of 491.51 g/mol. Its IUPAC name is 5-[[[1-[3,3-bis(4-fluorophenyl)propanoyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[[1-[3,3-bis(4-fluorophenyl)propanoyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile
PubChem CID87661560
Molecular FormulaC28H24F3N3O2
Molecular Weight491.51 g/mol
Exact Mass491.18
IUPAC Name5-[[[1-[3,3-bis(4-fluorophenyl)propanoyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CON=C2CCN(C(=O)CC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C28H24F3N3O2/c29-23-6-2-20(3-7-23)26(21-4-8-24(30)9-5-21)16-28(35)34-13-11-25(12-14-34)33-36-18-19-1-10-27(31)22(15-19)17-32/h1-10,15,26H,11-14,16,18H2
InChIKeyOEIVPSRZKMERKU-UHFFFAOYSA-N
XLogP5.69
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[[1-[3,3-bis(4-fluorophenyl)propanoyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[[1-[3,3-bis(4-fluorophenyl)propanoyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile (CID 87661560) is 5-[[[1-[3,3-bis(4-fluorophenyl)propanoyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[[1-[3,3-bis(4-fluorophenyl)propanoyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[[1-[3,3-bis(4-fluorophenyl)propanoyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile is N#Cc1cc(CON=C2CCN(C(=O)CC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1F.
What is the InChIKey of 5-[[[1-[3,3-bis(4-fluorophenyl)propanoyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile?
The InChIKey is OEIVPSRZKMERKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O2/c29-23-6-2-20(3-7-23)26(21-4-8-24(30)9-5-21)16-28(35)34-13-11-25(12-14-34)33-36-18-19-1-10-27(31)22(15-19)17-32/h1-10,15,26H,11-14,16,18H2.
What are the key properties of 5-[[[1-[3,3-bis(4-fluorophenyl)propanoyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile?
5-[[[1-[3,3-bis(4-fluorophenyl)propanoyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile has a molecular weight of 491.51 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-[3,3-bis(4-fluorophenyl)propanoyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 87661560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).