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

C21H18F6N10O3S — CID 121485744

IUPAC1-[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
SMILESCc1nc(-c2ncn(CC(=O)N3CCN(c4sc(C(F)(F)F)nc4-c4cnc(C(F)(F)F)nc4)CC3CO)n2)no1
InChIInChI=1S/C21H18F6N10O3S/c1-10-31-16(34-40-10)15-30-9-36(33-15)7-13(39)37-3-2-35(6-12(37)8-38)17-14(32-19(41-17)21(25,26)27)11-4-28-18(29-5-11)20(22,23)24/h4-5,9,12,38H,2-3,6-8H2,1H3
InChIKeyQYOBFBGMFZFQAQ-UHFFFAOYSA-N
MW604.50 g/mol
LogP2.30
Rot. Bonds6

About 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

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 (PubChem CID 121485744) has the molecular formula C21H18F6N10O3S and a molecular weight of 604.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID121485744
Molecular FormulaC21H18F6N10O3S
Molecular Weight604.50 g/mol
Exact Mass604.12
IUPAC Name1-[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
SMILESCc1nc(-c2ncn(CC(=O)N3CCN(c4sc(C(F)(F)F)nc4-c4cnc(C(F)(F)F)nc4)CC3CO)n2)no1
InChIInChI=1S/C21H18F6N10O3S/c1-10-31-16(34-40-10)15-30-9-36(33-15)7-13(39)37-3-2-35(6-12(37)8-38)17-14(32-19(41-17)21(25,26)27)11-4-28-18(29-5-11)20(22,23)24/h4-5,9,12,38H,2-3,6-8H2,1H3
InChIKeyQYOBFBGMFZFQAQ-UHFFFAOYSA-N
XLogP2.30
TPSA152.08 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.50
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(-c2ncn(CC(=O)N3CCN(c4sc(C(F)(F)F)nc4-c4cnc(C(F)(F)F)nc4)CC3CO)n2)no1.
What is the InChIKey of 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?
The InChIKey is QYOBFBGMFZFQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N10O3S/c1-10-31-16(34-40-10)15-30-9-36(33-15)7-13(39)37-3-2-35(6-12(37)8-38)17-14(32-19(41-17)21(25,26)27)11-4-28-18(29-5-11)20(22,23)24/h4-5,9,12,38H,2-3,6-8H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 604.50 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121485744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).