ethane;ethanol;1-methoxybutane;[3-(methylamino)cyclopentyl]-[3-(trifluoromethoxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C25H44F3N3O4 — CID 142826482

About ethane;ethanol;1-methoxybutane;[3-(methylamino)cyclopentyl]-[3-(trifluoromethoxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

ethane;ethanol;1-methoxybutane;[3-(methylamino)cyclopentyl]-[3-(trifluoromethoxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 142826482) has the molecular formula C25H44F3N3O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is ethane;ethanol;1-methoxybutane;[3-(methylamino)cyclopentyl]-[3-(trifluoromethoxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

• Compound Name: ethane;ethanol;1-methoxybutane;[3-(methylamino)cyclopentyl]-[3-(trifluoromethoxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
• PubChem CID: 142826482
• Molecular Formula: C25H44F3N3O4
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.33
• IUPAC Name: ethane;ethanol;1-methoxybutane;[3-(methylamino)cyclopentyl]-[3-(trifluoromethoxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
• SMILES: CC.CCCCOC.CCO.CNC1CCC(C(=O)N2CCc3ncc(OC(F)(F)F)cc3C2)C1
• InChI: InChI=1S/C16H20F3N3O2.C5H12O.C2H6O.C2H6/c1-20-12-3-2-10(6-12)15(23)22-5-4-14-11(9-22)7-13(8-21-14)24-16(17,18)19;1-3-4-5-6-2;1-2-3;1-2/h7-8,10,12,20H,2-6,9H2,1H3;3-5H2,1-2H3;3H,2H2,1H3;1-2H3
• InChIKey: VOCQUGKZMDWXCH-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;ethanol;1-methoxybutane;[3-(methylamino)cyclopentyl]-[3-(trifluoromethoxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The IUPAC name of ethane;ethanol;1-methoxybutane;[3-(methylamino)cyclopentyl]-[3-(trifluoromethoxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 142826482) is ethane;ethanol;1-methoxybutane;[3-(methylamino)cyclopentyl]-[3-(trifluoromethoxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

What is the SMILES notation for ethane;ethanol;1-methoxybutane;[3-(methylamino)cyclopentyl]-[3-(trifluoromethoxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The canonical SMILES for ethane;ethanol;1-methoxybutane;[3-(methylamino)cyclopentyl]-[3-(trifluoromethoxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is CC.CCCCOC.CCO.CNC1CCC(C(=O)N2CCc3ncc(OC(F)(F)F)cc3C2)C1.

What is the InChIKey of ethane;ethanol;1-methoxybutane;[3-(methylamino)cyclopentyl]-[3-(trifluoromethoxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The InChIKey is VOCQUGKZMDWXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O2.C5H12O.C2H6O.C2H6/c1-20-12-3-2-10(6-12)15(23)22-5-4-14-11(9-22)7-13(8-21-14)24-16(17,18)19;1-3-4-5-6-2;1-2-3;1-2/h7-8,10,12,20H,2-6,9H2,1H3;3-5H2,1-2H3;3H,2H2,1H3;1-2H3.

What are the key properties of ethane;ethanol;1-methoxybutane;[3-(methylamino)cyclopentyl]-[3-(trifluoromethoxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

ethane;ethanol;1-methoxybutane;[3-(methylamino)cyclopentyl]-[3-(trifluoromethoxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 507.64 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethanol;1-methoxybutane;[3-(methylamino)cyclopentyl]-[3-(trifluoromethoxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 142826482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).