2,4-bis[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one

C₄₇H₆₀F₆N₁₂O — CID 151906195

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

2,4-bis[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one (PubChem CID 151906195) has the molecular formula C₄₇H₆₀F₆N₁₂O and a molecular weight of 923.07 g/mol. Its IUPAC name is 2,4-bis[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one.

Molecular Properties

• Compound Name: 2,4-bis[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one
• PubChem CID: 151906195
• Molecular Formula: C₄₇H₆₀F₆N₁₂O
• Molecular Weight: 923.07 g/mol
• Exact Mass: 922.49
• IUPAC Name: 2,4-bis[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one
• SMILES: NCC1(c2ccccc2C(F)(F)F)CCN(C(CN2CCN(c3cnccn3)CC2)C(=O)C(CN2CCN(c3cnccn3)CC2)N2CCC(CN)(c3ccccc3C(F)(F)F)CC2)CC1
• InChI: InChI=1S/C47H60F6N12O/c48-46(49,50)37-7-3-1-5-35(37)44(33-54)9-17-62(18-10-44)39(31-60-21-25-64(26-22-60)41-29-56-13-15-58-41)43(66)40(32-61-23-27-65(28-24-61)42-30-57-14-16-59-42)63-19-11-45(34-55,12-20-63)36-6-2-4-8-38(36)47(51,52)53/h1-8,13-16,29-30,39-40H,9-12,17-28,31-34,54-55H2
• InChIKey: STUFDSFBDYZDIC-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 140.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.07
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 2,4-bis[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one (CID 151906195) is 2,4-bis[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one.

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

The canonical SMILES for 2,4-bis[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one is NCC1(c2ccccc2C(F)(F)F)CCN(C(CN2CCN(c3cnccn3)CC2)C(=O)C(CN2CCN(c3cnccn3)CC2)N2CCC(CN)(c3ccccc3C(F)(F)F)CC2)CC1.

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

The InChIKey is STUFDSFBDYZDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60F6N12O/c48-46(49,50)37-7-3-1-5-35(37)44(33-54)9-17-62(18-10-44)39(31-60-21-25-64(26-22-60)41-29-56-13-15-58-41)43(66)40(32-61-23-27-65(28-24-61)42-30-57-14-16-59-42)63-19-11-45(34-55,12-20-63)36-6-2-4-8-38(36)47(51,52)53/h1-8,13-16,29-30,39-40H,9-12,17-28,31-34,54-55H2.

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

2,4-bis[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one has a molecular weight of 923.07 g/mol, XLogP of 4.54, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one is sourced from PubChem (CID 151906195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151906195 — identifiers, structure, computed properties (public domain)

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