2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone

C30H33F3N4O2 — CID 58456936

IUPAC2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone
SMILESO=C(CC1CCN(Cc2ccncc2)CC1)c1ccc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)cn1
InChIInChI=1S/C30H33F3N4O2/c31-30(32,33)24-1-3-25(4-2-24)37-17-11-26(12-18-37)39-27-5-6-28(35-20-27)29(38)19-22-9-15-36(16-10-22)21-23-7-13-34-14-8-23/h1-8,13-14,20,22,26H,9-12,15-19,21H2
InChIKeyUKTDGTXPNAPECE-UHFFFAOYSA-N
MW538.61 g/mol
LogP6.03
Rot. Bonds8

About 2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone

2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone (PubChem CID 58456936) 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-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone
PubChem CID58456936
Molecular FormulaC30H33F3N4O2
Molecular Weight538.61 g/mol
Exact Mass538.26
IUPAC Name2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone
SMILESO=C(CC1CCN(Cc2ccncc2)CC1)c1ccc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)cn1
InChIInChI=1S/C30H33F3N4O2/c31-30(32,33)24-1-3-25(4-2-24)37-17-11-26(12-18-37)39-27-5-6-28(35-20-27)29(38)19-22-9-15-36(16-10-22)21-23-7-13-34-14-8-23/h1-8,13-14,20,22,26H,9-12,15-19,21H2
InChIKeyUKTDGTXPNAPECE-UHFFFAOYSA-N
XLogP6.03
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone?
The IUPAC name of 2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone (CID 58456936) is 2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[5-[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-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone?
The canonical SMILES for 2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone is O=C(CC1CCN(Cc2ccncc2)CC1)c1ccc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)cn1.
What is the InChIKey of 2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone?
The InChIKey is UKTDGTXPNAPECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O2/c31-30(32,33)24-1-3-25(4-2-24)37-17-11-26(12-18-37)39-27-5-6-28(35-20-27)29(38)19-22-9-15-36(16-10-22)21-23-7-13-34-14-8-23/h1-8,13-14,20,22,26H,9-12,15-19,21H2.
What are the key properties of 2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone?
2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-[5-[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-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone is sourced from PubChem (CID 58456936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).