1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone

C22H20F3N5O — CID 68703798

IUPAC1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone
SMILESO=C(Cc1ccc(-c2cccc(C(F)(F)F)c2)nc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H20F3N5O/c23-22(24,25)18-4-1-3-17(14-18)19-6-5-16(15-28-19)13-20(31)29-9-11-30(12-10-29)21-26-7-2-8-27-21/h1-8,14-15H,9-13H2
InChIKeySPJRRDXGLHECGE-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.45
Rot. Bonds4

About 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone

1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone (PubChem CID 68703798) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone
PubChem CID68703798
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC Name1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone
SMILESO=C(Cc1ccc(-c2cccc(C(F)(F)F)c2)nc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H20F3N5O/c23-22(24,25)18-4-1-3-17(14-18)19-6-5-16(15-28-19)13-20(31)29-9-11-30(12-10-29)21-26-7-2-8-27-21/h1-8,14-15H,9-13H2
InChIKeySPJRRDXGLHECGE-UHFFFAOYSA-N
XLogP3.45
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone?
The IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone (CID 68703798) is 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone is O=C(Cc1ccc(-c2cccc(C(F)(F)F)c2)nc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone?
The InChIKey is SPJRRDXGLHECGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O/c23-22(24,25)18-4-1-3-17(14-18)19-6-5-16(15-28-19)13-20(31)29-9-11-30(12-10-29)21-26-7-2-8-27-21/h1-8,14-15H,9-13H2.
What are the key properties of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone?
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone has a molecular weight of 427.43 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone is sourced from PubChem (CID 68703798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).