4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole

C21H19F3N8OS — CID 129040757

IUPAC4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole
SMILESFC(F)(F)c1cnc(N2CCC(c3nc(COc4ccc(-n5ccnn5)nc4)cs3)CC2)nc1
InChIInChI=1S/C21H19F3N8OS/c22-21(23,24)15-9-26-20(27-10-15)31-6-3-14(4-7-31)19-29-16(13-34-19)12-33-17-1-2-18(25-11-17)32-8-5-28-30-32/h1-2,5,8-11,13-14H,3-4,6-7,12H2
InChIKeySUBGPZAUILIWRP-UHFFFAOYSA-N
MW488.50 g/mol
LogP3.89
Rot. Bonds6

About 4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole

4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole (PubChem CID 129040757) has the molecular formula C21H19F3N8OS and a molecular weight of 488.50 g/mol. Its IUPAC name is 4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole
PubChem CID129040757
Molecular FormulaC21H19F3N8OS
Molecular Weight488.50 g/mol
Exact Mass488.14
IUPAC Name4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole
SMILESFC(F)(F)c1cnc(N2CCC(c3nc(COc4ccc(-n5ccnn5)nc4)cs3)CC2)nc1
InChIInChI=1S/C21H19F3N8OS/c22-21(23,24)15-9-26-20(27-10-15)31-6-3-14(4-7-31)19-29-16(13-34-19)12-33-17-1-2-18(25-11-17)32-8-5-28-30-32/h1-2,5,8-11,13-14H,3-4,6-7,12H2
InChIKeySUBGPZAUILIWRP-UHFFFAOYSA-N
XLogP3.89
TPSA94.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole?
The IUPAC name of 4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole (CID 129040757) is 4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole.
What is the SMILES notation for 4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole?
The canonical SMILES for 4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole is FC(F)(F)c1cnc(N2CCC(c3nc(COc4ccc(-n5ccnn5)nc4)cs3)CC2)nc1.
What is the InChIKey of 4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole?
The InChIKey is SUBGPZAUILIWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N8OS/c22-21(23,24)15-9-26-20(27-10-15)31-6-3-14(4-7-31)19-29-16(13-34-19)12-33-17-1-2-18(25-11-17)32-8-5-28-30-32/h1-2,5,8-11,13-14H,3-4,6-7,12H2.
What are the key properties of 4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole?
4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole has a molecular weight of 488.50 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole is sourced from PubChem (CID 129040757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).