1,1,1,3,3,3-hexafluoro-2-[2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol

C17H14F9N3O2S — CID 52949929

IUPAC1,1,1,3,3,3-hexafluoro-2-[2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol
SMILESOC(c1cnc(N2CCN(c3cccc(OC(F)(F)F)c3)CC2)s1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H14F9N3O2S/c18-15(19,20)14(30,16(21,22)23)12-9-27-13(32-12)29-6-4-28(5-7-29)10-2-1-3-11(8-10)31-17(24,25)26/h1-3,8-9,30H,4-7H2
InChIKeyYZXHGGYYSMYQRA-UHFFFAOYSA-N
MW495.37 g/mol
LogP4.68
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol (PubChem CID 52949929) has the molecular formula C17H14F9N3O2S and a molecular weight of 495.37 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol
PubChem CID52949929
Molecular FormulaC17H14F9N3O2S
Molecular Weight495.37 g/mol
Exact Mass495.07
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol
SMILESOC(c1cnc(N2CCN(c3cccc(OC(F)(F)F)c3)CC2)s1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H14F9N3O2S/c18-15(19,20)14(30,16(21,22)23)12-9-27-13(32-12)29-6-4-28(5-7-29)10-2-1-3-11(8-10)31-17(24,25)26/h1-3,8-9,30H,4-7H2
InChIKeyYZXHGGYYSMYQRA-UHFFFAOYSA-N
XLogP4.68
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol (CID 52949929) is 1,1,1,3,3,3-hexafluoro-2-[2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol is OC(c1cnc(N2CCN(c3cccc(OC(F)(F)F)c3)CC2)s1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol?
The InChIKey is YZXHGGYYSMYQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F9N3O2S/c18-15(19,20)14(30,16(21,22)23)12-9-27-13(32-12)29-6-4-28(5-7-29)10-2-1-3-11(8-10)31-17(24,25)26/h1-3,8-9,30H,4-7H2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol has a molecular weight of 495.37 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[2-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol is sourced from PubChem (CID 52949929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).