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

C49H62F6N6O3 — CID 174479411

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

2,4-bis[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-1,5-bis[2-(trifluoromethyl)phenyl]pentan-3-one (PubChem CID 174479411) has the molecular formula C49H62F6N6O3 and a molecular weight of 897.06 g/mol. Its IUPAC name is 2,4-bis[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-1,5-bis[2-(trifluoromethyl)phenyl]pentan-3-one.

Molecular Properties

• Compound Name: 2,4-bis[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-1,5-bis[2-(trifluoromethyl)phenyl]pentan-3-one
• PubChem CID: 174479411
• Molecular Formula: C49H62F6N6O3
• Molecular Weight: 897.06 g/mol
• Exact Mass: 896.48
• IUPAC Name: 2,4-bis[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-1,5-bis[2-(trifluoromethyl)phenyl]pentan-3-one
• SMILES: CC(C)(C)Oc1nccnc1CN1CCC(C)(C(Cc2ccccc2C(F)(F)F)C(=O)C(Cc2ccccc2C(F)(F)F)C2(C)CCN(Cc3nccnc3OC(C)(C)C)CC2)CC1
• InChI: InChI=1S/C49H62F6N6O3/c1-44(2,3)63-42-39(56-21-23-58-42)31-60-25-17-46(7,18-26-60)37(29-33-13-9-11-15-35(33)48(50,51)52)41(62)38(30-34-14-10-12-16-36(34)49(53,54)55)47(8)19-27-61(28-20-47)32-40-43(59-24-22-57-40)64-45(4,5)6/h9-16,21-24,37-38H,17-20,25-32H2,1-8H3
• InChIKey: ZISYJBUGPNWHMJ-UHFFFAOYSA-N
• XLogP: 10.85
• 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	897.06
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2,4-bis[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-1,5-bis[2-(trifluoromethyl)phenyl]pentan-3-one (CID 174479411) is 2,4-bis[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-1,5-bis[2-(trifluoromethyl)phenyl]pentan-3-one.

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

The canonical SMILES for 2,4-bis[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-1,5-bis[2-(trifluoromethyl)phenyl]pentan-3-one is CC(C)(C)Oc1nccnc1CN1CCC(C)(C(Cc2ccccc2C(F)(F)F)C(=O)C(Cc2ccccc2C(F)(F)F)C2(C)CCN(Cc3nccnc3OC(C)(C)C)CC2)CC1.

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

The InChIKey is ZISYJBUGPNWHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62F6N6O3/c1-44(2,3)63-42-39(56-21-23-58-42)31-60-25-17-46(7,18-26-60)37(29-33-13-9-11-15-35(33)48(50,51)52)41(62)38(30-34-14-10-12-16-36(34)49(53,54)55)47(8)19-27-61(28-20-47)32-40-43(59-24-22-57-40)64-45(4,5)6/h9-16,21-24,37-38H,17-20,25-32H2,1-8H3.

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

2,4-bis[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-1,5-bis[2-(trifluoromethyl)phenyl]pentan-3-one has a molecular weight of 897.06 g/mol, XLogP of 10.85, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-1,5-bis[2-(trifluoromethyl)phenyl]pentan-3-one is sourced from PubChem (CID 174479411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).