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

C29H32F3N5O2 — CID 58456809

IUPAC2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone
SMILESO=C(CC1CCN(Cc2cncnc2)CC1)c1ccc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)cn1
InChIInChI=1S/C29H32F3N5O2/c30-29(31,32)23-1-3-24(4-2-23)37-13-9-25(10-14-37)39-26-5-6-27(35-18-26)28(38)15-21-7-11-36(12-8-21)19-22-16-33-20-34-17-22/h1-6,16-18,20-21,25H,7-15,19H2
InChIKeyIIORTDMFKLREKT-UHFFFAOYSA-N
MW539.60 g/mol
LogP5.42
Rot. Bonds8

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

2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone (PubChem CID 58456809) has the molecular formula C29H32F3N5O2 and a molecular weight of 539.60 g/mol. Its IUPAC name is 2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone
PubChem CID58456809
Molecular FormulaC29H32F3N5O2
Molecular Weight539.60 g/mol
Exact Mass539.25
IUPAC Name2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone
SMILESO=C(CC1CCN(Cc2cncnc2)CC1)c1ccc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)cn1
InChIInChI=1S/C29H32F3N5O2/c30-29(31,32)23-1-3-24(4-2-23)37-13-9-25(10-14-37)39-26-5-6-27(35-18-26)28(38)15-21-7-11-36(12-8-21)19-22-16-33-20-34-17-22/h1-6,16-18,20-21,25H,7-15,19H2
InChIKeyIIORTDMFKLREKT-UHFFFAOYSA-N
XLogP5.42
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-Morpholin-4-yl-6-(5-pyridin-4-ylfuran-2-yl)pyrimidin-4-yl]morpholine
CID 45487716
[(2R,3S)-2-propyl-3-(4-pyrimidin-5-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 127047555
4-[5-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluoro-N-methoxy-N-methylbenzamide
CID 137643726
4-[5-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-2-pyridinyl]-N-methoxy-N-methylbenzamide
CID 137655380
US9611277, Example 264
CID 117637494
US9611262, Example 158
CID 118940701
US9611262, Example 161
CID 118940702
US9611262, Example 74
CID 126762404
US11660293, Example 91
CID 142536147
US11660293, Example 93
CID 151107163
[4-Fluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385649
US11660293, Example 138
CID 166003531

Frequently Asked Questions

What is the IUPAC name of 2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone?
The IUPAC name of 2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone (CID 58456809) is 2-[1-(pyrimidin-5-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-(pyrimidin-5-ylmethyl)piperidin-4-yl]-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone?
The canonical SMILES for 2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone is O=C(CC1CCN(Cc2cncnc2)CC1)c1ccc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)cn1.
What is the InChIKey of 2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone?
The InChIKey is IIORTDMFKLREKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O2/c30-29(31,32)23-1-3-24(4-2-23)37-13-9-25(10-14-37)39-26-5-6-27(35-18-26)28(38)15-21-7-11-36(12-8-21)19-22-16-33-20-34-17-22/h1-6,16-18,20-21,25H,7-15,19H2.
What are the key properties of 2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone?
2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone has a molecular weight of 539.60 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]ethanone is sourced from PubChem (CID 58456809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).