2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]oxy-1-piperazin-1-ylethanone

C20H29F3N6O2 — CID 168954114

IUPAC2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]oxy-1-piperazin-1-ylethanone
SMILESC[C@H]1CCN1c1nc(N2CCC(OCC(=O)N3CCNCC3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H29F3N6O2/c1-14-2-9-29(14)19-25-16(20(21,22)23)12-17(26-19)27-7-3-15(4-8-27)31-13-18(30)28-10-5-24-6-11-28/h12,14-15,24H,2-11,13H2,1H3/t14-/m0/s1
InChIKeyOHZCJNUNJKEDMG-AWEZNQCLSA-N
MW442.49 g/mol
LogP1.51
Rot. Bonds5

About 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]oxy-1-piperazin-1-ylethanone

2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]oxy-1-piperazin-1-ylethanone (PubChem CID 168954114) has the molecular formula C20H29F3N6O2 and a molecular weight of 442.49 g/mol. Its IUPAC name is 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]oxy-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]oxy-1-piperazin-1-ylethanone
PubChem CID168954114
Molecular FormulaC20H29F3N6O2
Molecular Weight442.49 g/mol
Exact Mass442.23
IUPAC Name2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]oxy-1-piperazin-1-ylethanone
SMILESC[C@H]1CCN1c1nc(N2CCC(OCC(=O)N3CCNCC3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H29F3N6O2/c1-14-2-9-29(14)19-25-16(20(21,22)23)12-17(26-19)27-7-3-15(4-8-27)31-13-18(30)28-10-5-24-6-11-28/h12,14-15,24H,2-11,13H2,1H3/t14-/m0/s1
InChIKeyOHZCJNUNJKEDMG-AWEZNQCLSA-N
XLogP1.51
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]oxy-1-piperazin-1-ylethanone?
The IUPAC name of 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]oxy-1-piperazin-1-ylethanone (CID 168954114) is 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]oxy-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]oxy-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]oxy-1-piperazin-1-ylethanone is C[C@H]1CCN1c1nc(N2CCC(OCC(=O)N3CCNCC3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]oxy-1-piperazin-1-ylethanone?
The InChIKey is OHZCJNUNJKEDMG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H29F3N6O2/c1-14-2-9-29(14)19-25-16(20(21,22)23)12-17(26-19)27-7-3-15(4-8-27)31-13-18(30)28-10-5-24-6-11-28/h12,14-15,24H,2-11,13H2,1H3/t14-/m0/s1.
What are the key properties of 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]oxy-1-piperazin-1-ylethanone?
2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]oxy-1-piperazin-1-ylethanone has a molecular weight of 442.49 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]oxy-1-piperazin-1-ylethanone is sourced from PubChem (CID 168954114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).