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

C24H20F6N8O2S — CID 121485702

IUPAC1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-phenyl-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cnc(-c2ccccc2)n1)N1CCN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)C[C@@H]1CO
InChIInChI=1S/C24H20F6N8O2S/c25-23(26,27)21-31-8-15(9-32-21)18-20(41-22(34-18)24(28,29)30)36-6-7-38(16(10-36)12-39)17(40)11-37-13-33-19(35-37)14-4-2-1-3-5-14/h1-5,8-9,13,16,39H,6-7,10-12H2/t16-/m1/s1
InChIKeyHSXNORDTRMEGJR-MRXNPFEDSA-N
MW598.53 g/mol
LogP3.61
Rot. Bonds6

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

1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-phenyl-1,2,4-triazol-1-yl)ethanone (PubChem CID 121485702) has the molecular formula C24H20F6N8O2S and a molecular weight of 598.53 g/mol. Its IUPAC name is 1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-phenyl-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-phenyl-1,2,4-triazol-1-yl)ethanone
PubChem CID121485702
Molecular FormulaC24H20F6N8O2S
Molecular Weight598.53 g/mol
Exact Mass598.13
IUPAC Name1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-phenyl-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cnc(-c2ccccc2)n1)N1CCN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)C[C@@H]1CO
InChIInChI=1S/C24H20F6N8O2S/c25-23(26,27)21-31-8-15(9-32-21)18-20(41-22(34-18)24(28,29)30)36-6-7-38(16(10-36)12-39)17(40)11-37-13-33-19(35-37)14-4-2-1-3-5-14/h1-5,8-9,13,16,39H,6-7,10-12H2/t16-/m1/s1
InChIKeyHSXNORDTRMEGJR-MRXNPFEDSA-N
XLogP3.61
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.53
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-phenyl-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-phenyl-1,2,4-triazol-1-yl)ethanone (CID 121485702) is 1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-phenyl-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-phenyl-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-phenyl-1,2,4-triazol-1-yl)ethanone is O=C(Cn1cnc(-c2ccccc2)n1)N1CCN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)C[C@@H]1CO.
What is the InChIKey of 1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-phenyl-1,2,4-triazol-1-yl)ethanone?
The InChIKey is HSXNORDTRMEGJR-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H20F6N8O2S/c25-23(26,27)21-31-8-15(9-32-21)18-20(41-22(34-18)24(28,29)30)36-6-7-38(16(10-36)12-39)17(40)11-37-13-33-19(35-37)14-4-2-1-3-5-14/h1-5,8-9,13,16,39H,6-7,10-12H2/t16-/m1/s1.
What are the key properties of 1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-phenyl-1,2,4-triazol-1-yl)ethanone?
1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-phenyl-1,2,4-triazol-1-yl)ethanone has a molecular weight of 598.53 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-phenyl-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 121485702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).