2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone

C30H33F3N4O2 — CID 58456863

About 2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone

2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone (PubChem CID 58456863) has the molecular formula C30H33F3N4O2 and a molecular weight of 538.61 g/mol. Its IUPAC name is 2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone
• PubChem CID: 58456863
• Molecular Formula: C30H33F3N4O2
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.26
• IUPAC Name: 2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone
• SMILES: O=C(CC1CCN(Cc2ccncc2)CC1)c1cccc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1
• InChI: InChI=1S/C30H33F3N4O2/c31-30(32,33)24-4-6-25(7-5-24)37-18-12-26(13-19-37)39-29-3-1-2-27(35-29)28(38)20-22-10-16-36(17-11-22)21-23-8-14-34-15-9-23/h1-9,14-15,22,26H,10-13,16-21H2
• InChIKey: PNKMYRJSOBSDNR-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 58.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone?

The IUPAC name of 2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone (CID 58456863) is 2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone.

What is the SMILES notation for 2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone?

The canonical SMILES for 2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone is O=C(CC1CCN(Cc2ccncc2)CC1)c1cccc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1.

What is the InChIKey of 2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone?

The InChIKey is PNKMYRJSOBSDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O2/c31-30(32,33)24-4-6-25(7-5-24)37-18-12-26(13-19-37)39-29-3-1-2-27(35-29)28(38)20-22-10-16-36(17-11-22)21-23-8-14-34-15-9-23/h1-9,14-15,22,26H,10-13,16-21H2.

What are the key properties of 2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone?

2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone has a molecular weight of 538.61 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone is sourced from PubChem (CID 58456863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).