1-[2-methyl-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone

C21H22F6N8OS — CID 121485364

IUPAC1-[2-methyl-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone
SMILESCC(C)c1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)CC2C)n1
InChIInChI=1S/C21H22F6N8OS/c1-11(2)16-30-10-34(32-16)9-14(36)35-5-4-33(8-12(35)3)17-15(31-19(37-17)21(25,26)27)13-6-28-18(29-7-13)20(22,23)24/h6-7,10-12H,4-5,8-9H2,1-3H3
InChIKeyNVDMYRPSMBTQKR-UHFFFAOYSA-N
MW548.52 g/mol
LogP4.09
Rot. Bonds5

About 1-[2-methyl-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone

1-[2-methyl-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone (PubChem CID 121485364) has the molecular formula C21H22F6N8OS and a molecular weight of 548.52 g/mol. Its IUPAC name is 1-[2-methyl-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[2-methyl-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone
PubChem CID121485364
Molecular FormulaC21H22F6N8OS
Molecular Weight548.52 g/mol
Exact Mass548.15
IUPAC Name1-[2-methyl-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone
SMILESCC(C)c1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)CC2C)n1
InChIInChI=1S/C21H22F6N8OS/c1-11(2)16-30-10-34(32-16)9-14(36)35-5-4-33(8-12(35)3)17-15(31-19(37-17)21(25,26)27)13-6-28-18(29-7-13)20(22,23)24/h6-7,10-12H,4-5,8-9H2,1-3H3
InChIKeyNVDMYRPSMBTQKR-UHFFFAOYSA-N
XLogP4.09
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.52
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3-tert-butyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 121485368
1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone
CID 121485687
1-[2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4-triazol-1-yl]ethanone
CID 121485744
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 90479959
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[4-[2-(2-methoxyethoxy)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 90479876
1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 142796278
2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-1-yl]-1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 90480415
5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole
CID 121410115
tert-butyl 4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate
CID 135383529
tert-butyl (2R)-4-[4-(2-cyclobutyloxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate
CID 135383030
2-[(2S)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-2-yl]ethanol
CID 134183970
3-[[2-[5-[(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]oxy]azetidine-1-carboxylic acid
CID 162064988

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[2-methyl-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone (CID 121485364) is 1-[2-methyl-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[2-methyl-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[2-methyl-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone is CC(C)c1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)CC2C)n1.
What is the InChIKey of 1-[2-methyl-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone?
The InChIKey is NVDMYRPSMBTQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N8OS/c1-11(2)16-30-10-34(32-16)9-14(36)35-5-4-33(8-12(35)3)17-15(31-19(37-17)21(25,26)27)13-6-28-18(29-7-13)20(22,23)24/h6-7,10-12H,4-5,8-9H2,1-3H3.
What are the key properties of 1-[2-methyl-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone?
1-[2-methyl-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone has a molecular weight of 548.52 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 121485364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).