bis[3-[4-(5-fluoropyridine-3-carbonyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate

C44H44F2N4O6 — CID 123951779

About bis[3-[4-(5-fluoropyridine-3-carbonyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate

bis[3-[4-(5-fluoropyridine-3-carbonyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate (PubChem CID 123951779) has the molecular formula C44H44F2N4O6 and a molecular weight of 762.85 g/mol. Its IUPAC name is bis[3-[4-(5-fluoropyridine-3-carbonyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate.

Molecular Properties

• Compound Name: bis[3-[4-(5-fluoropyridine-3-carbonyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate
• PubChem CID: 123951779
• Molecular Formula: C44H44F2N4O6
• Molecular Weight: 762.85 g/mol
• Exact Mass: 762.32
• IUPAC Name: bis[3-[4-(5-fluoropyridine-3-carbonyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate
• SMILES: O=C(OC1Cc2ccccc2CC1N1CCC(C(=O)c2cncc(F)c2)CC1)C(=O)OC1Cc2ccccc2CC1N1CCC(C(=O)c2cncc(F)c2)CC1
• InChI: InChI=1S/C44H44F2N4O6/c45-35-17-33(23-47-25-35)41(51)27-9-13-49(14-10-27)37-19-29-5-1-3-7-31(29)21-39(37)55-43(53)44(54)56-40-22-32-8-4-2-6-30(32)20-38(40)50-15-11-28(12-16-50)42(52)34-18-36(46)26-48-24-34/h1-8,17-18,23-28,37-40H,9-16,19-22H2
• InChIKey: XYQUFIKGOQWYGT-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 119.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.85
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[3-[4-(5-fluoropyridine-3-carbonyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate?

The IUPAC name of bis[3-[4-(5-fluoropyridine-3-carbonyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate (CID 123951779) is bis[3-[4-(5-fluoropyridine-3-carbonyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate.

What is the SMILES notation for bis[3-[4-(5-fluoropyridine-3-carbonyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate?

The canonical SMILES for bis[3-[4-(5-fluoropyridine-3-carbonyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate is O=C(OC1Cc2ccccc2CC1N1CCC(C(=O)c2cncc(F)c2)CC1)C(=O)OC1Cc2ccccc2CC1N1CCC(C(=O)c2cncc(F)c2)CC1.

What is the InChIKey of bis[3-[4-(5-fluoropyridine-3-carbonyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate?

The InChIKey is XYQUFIKGOQWYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44F2N4O6/c45-35-17-33(23-47-25-35)41(51)27-9-13-49(14-10-27)37-19-29-5-1-3-7-31(29)21-39(37)55-43(53)44(54)56-40-22-32-8-4-2-6-30(32)20-38(40)50-15-11-28(12-16-50)42(52)34-18-36(46)26-48-24-34/h1-8,17-18,23-28,37-40H,9-16,19-22H2.

What are the key properties of bis[3-[4-(5-fluoropyridine-3-carbonyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate?

bis[3-[4-(5-fluoropyridine-3-carbonyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate has a molecular weight of 762.85 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis[3-[4-(5-fluoropyridine-3-carbonyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate is sourced from PubChem (CID 123951779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).