2-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]-1,3-thiazole

C21H16F6N6S — CID 10458572

IUPAC2-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]-1,3-thiazole
SMILESFC(F)(F)c1cc(-c2nccs2)c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1
InChIInChI=1S/C21H16F6N6S/c22-20(23,24)12-10-13(18-29-4-9-34-18)16-15(11-12)30-19(31-16)33-7-5-32(6-8-33)17-14(21(25,26)27)2-1-3-28-17/h1-4,9-11H,5-8H2,(H,30,31)
InChIKeyXCNFCMREGLGKMX-UHFFFAOYSA-N
MW498.46 g/mol
LogP5.45
Rot. Bonds3

About 2-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]-1,3-thiazole

2-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]-1,3-thiazole (PubChem CID 10458572) has the molecular formula C21H16F6N6S and a molecular weight of 498.46 g/mol. Its IUPAC name is 2-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]-1,3-thiazole
PubChem CID10458572
Molecular FormulaC21H16F6N6S
Molecular Weight498.46 g/mol
Exact Mass498.11
IUPAC Name2-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]-1,3-thiazole
SMILESFC(F)(F)c1cc(-c2nccs2)c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1
InChIInChI=1S/C21H16F6N6S/c22-20(23,24)12-10-13(18-29-4-9-34-18)16-15(11-12)30-19(31-16)33-7-5-32(6-8-33)17-14(21(25,26)27)2-1-3-28-17/h1-4,9-11H,5-8H2,(H,30,31)
InChIKeyXCNFCMREGLGKMX-UHFFFAOYSA-N
XLogP5.45
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.46
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]-1,3-thiazole?
The IUPAC name of 2-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]-1,3-thiazole (CID 10458572) is 2-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]-1,3-thiazole.
What is the SMILES notation for 2-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]-1,3-thiazole?
The canonical SMILES for 2-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]-1,3-thiazole is FC(F)(F)c1cc(-c2nccs2)c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1.
What is the InChIKey of 2-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]-1,3-thiazole?
The InChIKey is XCNFCMREGLGKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N6S/c22-20(23,24)12-10-13(18-29-4-9-34-18)16-15(11-12)30-19(31-16)33-7-5-32(6-8-33)17-14(21(25,26)27)2-1-3-28-17/h1-4,9-11H,5-8H2,(H,30,31).
What are the key properties of 2-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]-1,3-thiazole?
2-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]-1,3-thiazole has a molecular weight of 498.46 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]-1,3-thiazole is sourced from PubChem (CID 10458572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).