1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone

C20H19F3N6OS — CID 27377789

IUPAC1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone
SMILESO=C(Cc1csc(Nc2cccc(C(F)(F)F)c2)n1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H19F3N6OS/c21-20(22,23)14-3-1-4-15(11-14)26-19-27-16(13-31-19)12-17(30)28-7-9-29(10-8-28)18-24-5-2-6-25-18/h1-6,11,13H,7-10,12H2,(H,26,27)
InChIKeyPHBALWZRNHHQJI-UHFFFAOYSA-N
MW448.47 g/mol
LogP3.59
Rot. Bonds5

About 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone

1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone (PubChem CID 27377789) has the molecular formula C20H19F3N6OS and a molecular weight of 448.47 g/mol. Its IUPAC name is 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone
PubChem CID27377789
Molecular FormulaC20H19F3N6OS
Molecular Weight448.47 g/mol
Exact Mass448.13
IUPAC Name1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone
SMILESO=C(Cc1csc(Nc2cccc(C(F)(F)F)c2)n1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H19F3N6OS/c21-20(22,23)14-3-1-4-15(11-14)26-19-27-16(13-31-19)12-17(30)28-7-9-29(10-8-28)18-24-5-2-6-25-18/h1-6,11,13H,7-10,12H2,(H,26,27)
InChIKeyPHBALWZRNHHQJI-UHFFFAOYSA-N
XLogP3.59
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone (CID 27377789) is 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone is O=C(Cc1csc(Nc2cccc(C(F)(F)F)c2)n1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone?
The InChIKey is PHBALWZRNHHQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6OS/c21-20(22,23)14-3-1-4-15(11-14)26-19-27-16(13-31-19)12-17(30)28-7-9-29(10-8-28)18-24-5-2-6-25-18/h1-6,11,13H,7-10,12H2,(H,26,27).
What are the key properties of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone?
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone has a molecular weight of 448.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 27377789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).