1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone

C22H23F6N7O2S — CID 121485728

IUPAC1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-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-c3ccc(C(F)(F)F)nc3)C[C@@H]2CO)n1
InChIInChI=1S/C22H23F6N7O2S/c1-12(2)18-30-11-34(32-18)9-16(37)35-6-5-33(8-14(35)10-36)19-17(31-20(38-19)22(26,27)28)13-3-4-15(29-7-13)21(23,24)25/h3-4,7,11-12,14,36H,5-6,8-10H2,1-2H3/t14-/m1/s1
InChIKeyQTGXTHMTKKQHMR-CQSZACIVSA-N
MW563.53 g/mol
LogP3.67
Rot. Bonds6

About 1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone

1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone (PubChem CID 121485728) has the molecular formula C22H23F6N7O2S and a molecular weight of 563.53 g/mol. Its IUPAC name is 1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone
PubChem CID121485728
Molecular FormulaC22H23F6N7O2S
Molecular Weight563.53 g/mol
Exact Mass563.15
IUPAC Name1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-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-c3ccc(C(F)(F)F)nc3)C[C@@H]2CO)n1
InChIInChI=1S/C22H23F6N7O2S/c1-12(2)18-30-11-34(32-18)9-16(37)35-6-5-33(8-14(35)10-36)19-17(31-20(38-19)22(26,27)28)13-3-4-15(29-7-13)21(23,24)25/h3-4,7,11-12,14,36H,5-6,8-10H2,1-2H3/t14-/m1/s1
InChIKeyQTGXTHMTKKQHMR-CQSZACIVSA-N
XLogP3.67
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-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-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-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-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone (CID 121485728) is 1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-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-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-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-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-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-c3ccc(C(F)(F)F)nc3)C[C@@H]2CO)n1.
What is the InChIKey of 1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone?
The InChIKey is QTGXTHMTKKQHMR-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23F6N7O2S/c1-12(2)18-30-11-34(32-18)9-16(37)35-6-5-33(8-14(35)10-36)19-17(31-20(38-19)22(26,27)28)13-3-4-15(29-7-13)21(23,24)25/h3-4,7,11-12,14,36H,5-6,8-10H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone?
1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-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 563.53 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-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 121485728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).