1,5-bis(2-fluorophenyl)-2,4-bis[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-3-yl]pentan-3-one

C45H58F2N6O3 — CID 174466542

About 1,5-bis(2-fluorophenyl)-2,4-bis[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-3-yl]pentan-3-one

1,5-bis(2-fluorophenyl)-2,4-bis[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-3-yl]pentan-3-one (PubChem CID 174466542) has the molecular formula C45H58F2N6O3 and a molecular weight of 768.99 g/mol. Its IUPAC name is 1,5-bis(2-fluorophenyl)-2,4-bis[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-3-yl]pentan-3-one.

Molecular Properties

• Compound Name: 1,5-bis(2-fluorophenyl)-2,4-bis[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-3-yl]pentan-3-one
• PubChem CID: 174466542
• Molecular Formula: C45H58F2N6O3
• Molecular Weight: 768.99 g/mol
• Exact Mass: 768.45
• IUPAC Name: 1,5-bis(2-fluorophenyl)-2,4-bis[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-3-yl]pentan-3-one
• SMILES: CC(C)(C)Oc1nccnc1CN1CCCC(C(Cc2ccccc2F)C(=O)C(Cc2ccccc2F)C2CCCN(Cc3nccnc3OC(C)(C)C)C2)C1
• InChI: InChI=1S/C45H58F2N6O3/c1-44(2,3)55-42-39(48-19-21-50-42)29-52-23-11-15-33(27-52)35(25-31-13-7-9-17-37(31)46)41(54)36(26-32-14-8-10-18-38(32)47)34-16-12-24-53(28-34)30-40-43(51-22-20-49-40)56-45(4,5)6/h7-10,13-14,17-22,33-36H,11-12,15-16,23-30H2,1-6H3
• InChIKey: ZUMRATWEZUPRJK-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 93.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.99
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(2-fluorophenyl)-2,4-bis[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-3-yl]pentan-3-one?

The IUPAC name of 1,5-bis(2-fluorophenyl)-2,4-bis[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-3-yl]pentan-3-one (CID 174466542) is 1,5-bis(2-fluorophenyl)-2,4-bis[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-3-yl]pentan-3-one.

What is the SMILES notation for 1,5-bis(2-fluorophenyl)-2,4-bis[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-3-yl]pentan-3-one?

The canonical SMILES for 1,5-bis(2-fluorophenyl)-2,4-bis[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-3-yl]pentan-3-one is CC(C)(C)Oc1nccnc1CN1CCCC(C(Cc2ccccc2F)C(=O)C(Cc2ccccc2F)C2CCCN(Cc3nccnc3OC(C)(C)C)C2)C1.

What is the InChIKey of 1,5-bis(2-fluorophenyl)-2,4-bis[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-3-yl]pentan-3-one?

The InChIKey is ZUMRATWEZUPRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58F2N6O3/c1-44(2,3)55-42-39(48-19-21-50-42)29-52-23-11-15-33(27-52)35(25-31-13-7-9-17-37(31)46)41(54)36(26-32-14-8-10-18-38(32)47)34-16-12-24-53(28-34)30-40-43(51-22-20-49-40)56-45(4,5)6/h7-10,13-14,17-22,33-36H,11-12,15-16,23-30H2,1-6H3.

What are the key properties of 1,5-bis(2-fluorophenyl)-2,4-bis[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-3-yl]pentan-3-one?

1,5-bis(2-fluorophenyl)-2,4-bis[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-3-yl]pentan-3-one has a molecular weight of 768.99 g/mol, XLogP of 8.31, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-bis(2-fluorophenyl)-2,4-bis[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-3-yl]pentan-3-one is sourced from PubChem (CID 174466542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).