4,4-bis(4-fluorophenyl)-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

C28H28F2N2O2 — CID 91273862

About 4,4-bis(4-fluorophenyl)-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

4,4-bis(4-fluorophenyl)-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (PubChem CID 91273862) has the molecular formula C28H28F2N2O2 and a molecular weight of 462.54 g/mol. Its IUPAC name is 4,4-bis(4-fluorophenyl)-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4,4-bis(4-fluorophenyl)-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
• PubChem CID: 91273862
• Molecular Formula: C28H28F2N2O2
• Molecular Weight: 462.54 g/mol
• Exact Mass: 462.21
• IUPAC Name: 4,4-bis(4-fluorophenyl)-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
• SMILES: O=C(CCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CC=C(NOCc2ccccc2)CC1
• InChI: InChI=1S/C28H28F2N2O2/c29-24-10-6-22(7-11-24)27(23-8-12-25(30)13-9-23)14-15-28(33)32-18-16-26(17-19-32)31-34-20-21-4-2-1-3-5-21/h1-13,16,27,31H,14-15,17-20H2
• InChIKey: CXRJOHDMSYBOBJ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.54
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(4-fluorophenyl)-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?

The IUPAC name of 4,4-bis(4-fluorophenyl)-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 91273862) is 4,4-bis(4-fluorophenyl)-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

What is the SMILES notation for 4,4-bis(4-fluorophenyl)-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?

The canonical SMILES for 4,4-bis(4-fluorophenyl)-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is O=C(CCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CC=C(NOCc2ccccc2)CC1.

What is the InChIKey of 4,4-bis(4-fluorophenyl)-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?

The InChIKey is CXRJOHDMSYBOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O2/c29-24-10-6-22(7-11-24)27(23-8-12-25(30)13-9-23)14-15-28(33)32-18-16-26(17-19-32)31-34-20-21-4-2-1-3-5-21/h1-13,16,27,31H,14-15,17-20H2.

What are the key properties of 4,4-bis(4-fluorophenyl)-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?

4,4-bis(4-fluorophenyl)-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one has a molecular weight of 462.54 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-bis(4-fluorophenyl)-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is sourced from PubChem (CID 91273862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).