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

C47H56F8N6O3 — CID 174466361

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

1,5-bis[2-fluoro-6-(trifluoromethyl)phenyl]-2,4-bis[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one (PubChem CID 174466361) has the molecular formula C47H56F8N6O3 and a molecular weight of 904.99 g/mol. Its IUPAC name is 1,5-bis[2-fluoro-6-(trifluoromethyl)phenyl]-2,4-bis[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-fluoro-6-(trifluoromethyl)phenyl]-2,4-bis[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one
• PubChem CID: 174466361
• Molecular Formula: C47H56F8N6O3
• Molecular Weight: 904.99 g/mol
• Exact Mass: 904.43
• IUPAC Name: 1,5-bis[2-fluoro-6-(trifluoromethyl)phenyl]-2,4-bis[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one
• SMILES: CC(C)(C)Oc1nccnc1CN1CCC(C(Cc2c(F)cccc2C(F)(F)F)C(=O)C(Cc2c(F)cccc2C(F)(F)F)C2CCN(Cc3nccnc3OC(C)(C)C)CC2)CC1
• InChI: InChI=1S/C47H56F8N6O3/c1-44(2,3)63-42-39(56-17-19-58-42)27-60-21-13-29(14-22-60)31(25-33-35(46(50,51)52)9-7-11-37(33)48)41(62)32(26-34-36(47(53,54)55)10-8-12-38(34)49)30-15-23-61(24-16-30)28-40-43(59-20-18-57-40)64-45(4,5)6/h7-12,17-20,29-32H,13-16,21-28H2,1-6H3
• InChIKey: FKVTWKDXCQQGEB-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 93.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.99
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[2-fluoro-6-(trifluoromethyl)phenyl]-2,4-bis[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-fluoro-6-(trifluoromethyl)phenyl]-2,4-bis[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one (CID 174466361) is 1,5-bis[2-fluoro-6-(trifluoromethyl)phenyl]-2,4-bis[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-fluoro-6-(trifluoromethyl)phenyl]-2,4-bis[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-fluoro-6-(trifluoromethyl)phenyl]-2,4-bis[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one is CC(C)(C)Oc1nccnc1CN1CCC(C(Cc2c(F)cccc2C(F)(F)F)C(=O)C(Cc2c(F)cccc2C(F)(F)F)C2CCN(Cc3nccnc3OC(C)(C)C)CC2)CC1.

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

The InChIKey is FKVTWKDXCQQGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56F8N6O3/c1-44(2,3)63-42-39(56-17-19-58-42)27-60-21-13-29(14-22-60)31(25-33-35(46(50,51)52)9-7-11-37(33)48)41(62)32(26-34-36(47(53,54)55)10-8-12-38(34)49)30-15-23-61(24-16-30)28-40-43(59-20-18-57-40)64-45(4,5)6/h7-12,17-20,29-32H,13-16,21-28H2,1-6H3.

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

1,5-bis[2-fluoro-6-(trifluoromethyl)phenyl]-2,4-bis[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one has a molecular weight of 904.99 g/mol, XLogP of 10.35, 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-fluoro-6-(trifluoromethyl)phenyl]-2,4-bis[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]pentan-3-one is sourced from PubChem (CID 174466361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).