1-[5-[7-(difluoromethyl)-6-(4-propan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C32H40F2N4O2 — CID 176984327

About 1-[5-[7-(difluoromethyl)-6-(4-propan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[7-(difluoromethyl)-6-(4-propan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 176984327) has the molecular formula C32H40F2N4O2 and a molecular weight of 550.69 g/mol. Its IUPAC name is 1-[5-[7-(difluoromethyl)-6-(4-propan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[7-(difluoromethyl)-6-(4-propan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• PubChem CID: 176984327
• Molecular Formula: C32H40F2N4O2
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.31
• IUPAC Name: 1-[5-[7-(difluoromethyl)-6-(4-propan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• SMILES: [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3ccc(C(C)C)cc3)c(C(F)F)cc21
• InChI: InChI=1S/C32H40F2N4O2/c1-20(2)22-6-8-23(9-7-22)26-17-24-5-4-13-38(30(24)18-27(26)31(33)34)32(35)28-19-37(21(3)39)14-10-29(28)36-25-11-15-40-16-12-25/h6-9,17-18,20,25,31,35-36H,4-5,10-16,19H2,1-3H3/b35-32+
• InChIKey: DBEKJBOFUJUCNL-LVYIWIAJSA-N
• XLogP: 6.42
• TPSA: 68.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-(difluoromethyl)-6-(4-propan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The IUPAC name of 1-[5-[7-(difluoromethyl)-6-(4-propan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 176984327) is 1-[5-[7-(difluoromethyl)-6-(4-propan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

What is the SMILES notation for 1-[5-[7-(difluoromethyl)-6-(4-propan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The canonical SMILES for 1-[5-[7-(difluoromethyl)-6-(4-propan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3ccc(C(C)C)cc3)c(C(F)F)cc21.

What is the InChIKey of 1-[5-[7-(difluoromethyl)-6-(4-propan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The InChIKey is DBEKJBOFUJUCNL-LVYIWIAJSA-N. The full InChI is InChI=1S/C32H40F2N4O2/c1-20(2)22-6-8-23(9-7-22)26-17-24-5-4-13-38(30(24)18-27(26)31(33)34)32(35)28-19-37(21(3)39)14-10-29(28)36-25-11-15-40-16-12-25/h6-9,17-18,20,25,31,35-36H,4-5,10-16,19H2,1-3H3/b35-32+.

What are the key properties of 1-[5-[7-(difluoromethyl)-6-(4-propan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

1-[5-[7-(difluoromethyl)-6-(4-propan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 550.69 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[7-(difluoromethyl)-6-(4-propan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 176984327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).