2-(3-cyclopropyl-1,2,4-triazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone

C21H20F6N8O2S — CID 121485715

IUPAC2-(3-cyclopropyl-1,2,4-triazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
SMILESO=C(Cn1cnc(C2CC2)n1)N1CCN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)C[C@H]1CO
InChIInChI=1S/C21H20F6N8O2S/c22-20(23,24)18-28-5-12(6-29-18)15-17(38-19(31-15)21(25,26)27)33-3-4-35(13(7-33)9-36)14(37)8-34-10-30-16(32-34)11-1-2-11/h5-6,10-11,13,36H,1-4,7-9H2/t13-/m0/s1
InChIKeyDAFKTUHZZXUBLN-ZDUSSCGKSA-N
MW562.50 g/mol
LogP2.82
Rot. Bonds6

About 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone

2-(3-cyclopropyl-1,2,4-triazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone (PubChem CID 121485715) has the molecular formula C21H20F6N8O2S and a molecular weight of 562.50 g/mol. Its IUPAC name is 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-cyclopropyl-1,2,4-triazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
PubChem CID121485715
Molecular FormulaC21H20F6N8O2S
Molecular Weight562.50 g/mol
Exact Mass562.13
IUPAC Name2-(3-cyclopropyl-1,2,4-triazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
SMILESO=C(Cn1cnc(C2CC2)n1)N1CCN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)C[C@H]1CO
InChIInChI=1S/C21H20F6N8O2S/c22-20(23,24)18-28-5-12(6-29-18)15-17(38-19(31-15)21(25,26)27)33-3-4-35(13(7-33)9-36)14(37)8-34-10-30-16(32-34)11-1-2-11/h5-6,10-11,13,36H,1-4,7-9H2/t13-/m0/s1
InChIKeyDAFKTUHZZXUBLN-ZDUSSCGKSA-N
XLogP2.82
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone (CID 121485715) is 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone is O=C(Cn1cnc(C2CC2)n1)N1CCN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)C[C@H]1CO.
What is the InChIKey of 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone?
The InChIKey is DAFKTUHZZXUBLN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20F6N8O2S/c22-20(23,24)18-28-5-12(6-29-18)15-17(38-19(31-15)21(25,26)27)33-3-4-35(13(7-33)9-36)14(37)8-34-10-30-16(32-34)11-1-2-11/h5-6,10-11,13,36H,1-4,7-9H2/t13-/m0/s1.
What are the key properties of 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone?
2-(3-cyclopropyl-1,2,4-triazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone has a molecular weight of 562.50 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 121485715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).