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

C17H17F6N3O2S — CID 52940787

IUPAC1,1,1,3,3,3-hexafluoro-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol
SMILESCOc1cccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1
InChIInChI=1S/C17H17F6N3O2S/c1-28-12-4-2-3-11(9-12)25-5-7-26(8-6-25)14-24-10-13(29-14)15(27,16(18,19)20)17(21,22)23/h2-4,9-10,27H,5-8H2,1H3
InChIKeyKJECTNAPFUILOJ-UHFFFAOYSA-N
MW441.40 g/mol
LogP3.79
Rot. Bonds4

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

1,1,1,3,3,3-hexafluoro-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol (PubChem CID 52940787) has the molecular formula C17H17F6N3O2S and a molecular weight of 441.40 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[2-[4-(3-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol
PubChem CID52940787
Molecular FormulaC17H17F6N3O2S
Molecular Weight441.40 g/mol
Exact Mass441.09
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol
SMILESCOc1cccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1
InChIInChI=1S/C17H17F6N3O2S/c1-28-12-4-2-3-11(9-12)25-5-7-26(8-6-25)14-24-10-13(29-14)15(27,16(18,19)20)17(21,22)23/h2-4,9-10,27H,5-8H2,1H3
InChIKeyKJECTNAPFUILOJ-UHFFFAOYSA-N
XLogP3.79
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.79
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-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol (CID 52940787) is 1,1,1,3,3,3-hexafluoro-2-[2-[4-(3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol is COc1cccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol?
The InChIKey is KJECTNAPFUILOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F6N3O2S/c1-28-12-4-2-3-11(9-12)25-5-7-26(8-6-25)14-24-10-13(29-14)15(27,16(18,19)20)17(21,22)23/h2-4,9-10,27H,5-8H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol has a molecular weight of 441.40 g/mol, XLogP of 3.79, 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-methoxyphenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol is sourced from PubChem (CID 52940787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).