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

C47H62F2N6O3 — CID 174479393

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

1,5-bis(2-fluorophenyl)-2,4-bis[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one (PubChem CID 174479393) has the molecular formula C47H62F2N6O3 and a molecular weight of 797.05 g/mol. Its IUPAC name is 1,5-bis(2-fluorophenyl)-2,4-bis[4-methyl-1-[[3-[(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[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one
• PubChem CID: 174479393
• Molecular Formula: C47H62F2N6O3
• Molecular Weight: 797.05 g/mol
• Exact Mass: 796.49
• IUPAC Name: 1,5-bis(2-fluorophenyl)-2,4-bis[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one
• SMILES: CC(C)(C)Oc1nccnc1CN1CCC(C)(C(Cc2ccccc2F)C(=O)C(Cc2ccccc2F)C2(C)CCN(Cc3nccnc3OC(C)(C)C)CC2)CC1
• InChI: InChI=1S/C47H62F2N6O3/c1-44(2,3)57-42-39(50-21-23-52-42)31-54-25-17-46(7,18-26-54)35(29-33-13-9-11-15-37(33)48)41(56)36(30-34-14-10-12-16-38(34)49)47(8)19-27-55(28-20-47)32-40-43(53-24-22-51-40)58-45(4,5)6/h9-16,21-24,35-36H,17-20,25-32H2,1-8H3
• InChIKey: QDTITWZNQASIHC-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 93.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.05
LogP ≤ 5	9.09
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[4-methyl-1-[[3-[(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[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one (CID 174479393) is 1,5-bis(2-fluorophenyl)-2,4-bis[4-methyl-1-[[3-[(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[4-methyl-1-[[3-[(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[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one is CC(C)(C)Oc1nccnc1CN1CCC(C)(C(Cc2ccccc2F)C(=O)C(Cc2ccccc2F)C2(C)CCN(Cc3nccnc3OC(C)(C)C)CC2)CC1.

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

The InChIKey is QDTITWZNQASIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H62F2N6O3/c1-44(2,3)57-42-39(50-21-23-52-42)31-54-25-17-46(7,18-26-54)35(29-33-13-9-11-15-37(33)48)41(56)36(30-34-14-10-12-16-38(34)49)47(8)19-27-55(28-20-47)32-40-43(53-24-22-51-40)58-45(4,5)6/h9-16,21-24,35-36H,17-20,25-32H2,1-8H3.

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

1,5-bis(2-fluorophenyl)-2,4-bis[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one has a molecular weight of 797.05 g/mol, XLogP of 9.09, 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[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one is sourced from PubChem (CID 174479393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).