1,5-bis(2-fluorophenyl)-2,4-bis[1-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one

C45H58F2N6O3 — CID 174466388

About 1,5-bis(2-fluorophenyl)-2,4-bis[1-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one

1,5-bis(2-fluorophenyl)-2,4-bis[1-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one (PubChem CID 174466388) 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-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one.

Molecular Properties

• Compound Name: 1,5-bis(2-fluorophenyl)-2,4-bis[1-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one
• PubChem CID: 174466388
• Molecular Formula: C45H58F2N6O3
• Molecular Weight: 768.99 g/mol
• Exact Mass: 768.45
• IUPAC Name: 1,5-bis(2-fluorophenyl)-2,4-bis[1-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one
• SMILES: CC(C)(C)Oc1cncc(CN2CCC(C(Cc3ccccc3F)C(=O)C(Cc3ccccc3F)C3CCN(Cc4cncc(OC(C)(C)C)n4)CC3)CC2)n1
• InChI: InChI=1S/C45H58F2N6O3/c1-44(2,3)55-41-27-48-25-35(50-41)29-52-19-15-31(16-20-52)37(23-33-11-7-9-13-39(33)46)43(54)38(24-34-12-8-10-14-40(34)47)32-17-21-53(22-18-32)30-36-26-49-28-42(51-36)56-45(4,5)6/h7-14,25-28,31-32,37-38H,15-24,29-30H2,1-6H3
• InChIKey: ZUNQRKVAXIWWBX-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-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one?

The IUPAC name of 1,5-bis(2-fluorophenyl)-2,4-bis[1-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one (CID 174466388) is 1,5-bis(2-fluorophenyl)-2,4-bis[1-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one.

What is the SMILES notation for 1,5-bis(2-fluorophenyl)-2,4-bis[1-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one?

The canonical SMILES for 1,5-bis(2-fluorophenyl)-2,4-bis[1-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one is CC(C)(C)Oc1cncc(CN2CCC(C(Cc3ccccc3F)C(=O)C(Cc3ccccc3F)C3CCN(Cc4cncc(OC(C)(C)C)n4)CC3)CC2)n1.

What is the InChIKey of 1,5-bis(2-fluorophenyl)-2,4-bis[1-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one?

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

What are the key properties of 1,5-bis(2-fluorophenyl)-2,4-bis[1-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one?

1,5-bis(2-fluorophenyl)-2,4-bis[1-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-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-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one is sourced from PubChem (CID 174466388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).