[4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methanol

C20H19F3N2O2S — CID 59295434

IUPAC[4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methanol
SMILESOCc1sc(-c2ccc(C(F)(F)F)nc2)nc1CCCOCc1ccccc1
InChIInChI=1S/C20H19F3N2O2S/c21-20(22,23)18-9-8-15(11-24-18)19-25-16(17(12-26)28-19)7-4-10-27-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,26H,4,7,10,12-13H2
InChIKeyAQDDIBFJLUMNMD-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.87
Rot. Bonds8

About [4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methanol

[4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methanol (PubChem CID 59295434) has the molecular formula C20H19F3N2O2S and a molecular weight of 408.45 g/mol. Its IUPAC name is [4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methanol.

Molecular Properties

Compound Name[4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methanol
PubChem CID59295434
Molecular FormulaC20H19F3N2O2S
Molecular Weight408.45 g/mol
Exact Mass408.11
IUPAC Name[4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methanol
SMILESOCc1sc(-c2ccc(C(F)(F)F)nc2)nc1CCCOCc1ccccc1
InChIInChI=1S/C20H19F3N2O2S/c21-20(22,23)18-9-8-15(11-24-18)19-25-16(17(12-26)28-19)7-4-10-27-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,26H,4,7,10,12-13H2
InChIKeyAQDDIBFJLUMNMD-UHFFFAOYSA-N
XLogP4.87
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methanol?
The IUPAC name of [4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methanol (CID 59295434) is [4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methanol.
What is the SMILES notation for [4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methanol?
The canonical SMILES for [4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methanol is OCc1sc(-c2ccc(C(F)(F)F)nc2)nc1CCCOCc1ccccc1.
What is the InChIKey of [4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methanol?
The InChIKey is AQDDIBFJLUMNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2S/c21-20(22,23)18-9-8-15(11-24-18)19-25-16(17(12-26)28-19)7-4-10-27-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,26H,4,7,10,12-13H2.
What are the key properties of [4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methanol?
[4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methanol has a molecular weight of 408.45 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-phenylmethoxypropyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]methanol is sourced from PubChem (CID 59295434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).