5-[[[1-[3,3-bis(4-fluorophenyl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile

C28H22F3N3O2 — CID 91320530

About 5-[[[1-[3,3-bis(4-fluorophenyl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile

5-[[[1-[3,3-bis(4-fluorophenyl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile (PubChem CID 91320530) has the molecular formula C28H22F3N3O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is 5-[[[1-[3,3-bis(4-fluorophenyl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 5-[[[1-[3,3-bis(4-fluorophenyl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile
• PubChem CID: 91320530
• Molecular Formula: C28H22F3N3O2
• Molecular Weight: 489.50 g/mol
• Exact Mass: 489.17
• IUPAC Name: 5-[[[1-[3,3-bis(4-fluorophenyl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile
• SMILES: N#Cc1cc(CONC2=CCN(C(=O)C=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1F
• InChI: InChI=1S/C28H22F3N3O2/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/h1-11,15-16,33H,12-14,18H2
• InChIKey: OPQWYCFPICXKRH-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 65.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.50
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-[3,3-bis(4-fluorophenyl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile?

The IUPAC name of 5-[[[1-[3,3-bis(4-fluorophenyl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile (CID 91320530) is 5-[[[1-[3,3-bis(4-fluorophenyl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile.

What is the SMILES notation for 5-[[[1-[3,3-bis(4-fluorophenyl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile?

The canonical SMILES for 5-[[[1-[3,3-bis(4-fluorophenyl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile is N#Cc1cc(CONC2=CCN(C(=O)C=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1F.

What is the InChIKey of 5-[[[1-[3,3-bis(4-fluorophenyl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile?

The InChIKey is OPQWYCFPICXKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O2/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/h1-11,15-16,33H,12-14,18H2.

What are the key properties of 5-[[[1-[3,3-bis(4-fluorophenyl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile?

5-[[[1-[3,3-bis(4-fluorophenyl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile has a molecular weight of 489.50 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[1-[3,3-bis(4-fluorophenyl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 91320530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).