[3-[2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]methanol

C17H15F3N4O3S — CID 23634374

IUPAC[3-[2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]methanol
SMILESOCc1nc(-c2cnc(N3CC[C@H](Oc4ccccc4C(F)(F)F)C3)s2)no1
InChIInChI=1S/C17H15F3N4O3S/c18-17(19,20)11-3-1-2-4-12(11)26-10-5-6-24(8-10)16-21-7-13(28-16)15-22-14(9-25)27-23-15/h1-4,7,10,25H,5-6,8-9H2/t10-/m0/s1
InChIKeyKAWLZWTYYWTQHD-JTQLQIEISA-N
MW412.39 g/mol
LogP3.36
Rot. Bonds5

About [3-[2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]methanol

[3-[2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]methanol (PubChem CID 23634374) has the molecular formula C17H15F3N4O3S and a molecular weight of 412.39 g/mol. Its IUPAC name is [3-[2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]methanol.

Molecular Properties

Compound Name[3-[2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]methanol
PubChem CID23634374
Molecular FormulaC17H15F3N4O3S
Molecular Weight412.39 g/mol
Exact Mass412.08
IUPAC Name[3-[2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]methanol
SMILESOCc1nc(-c2cnc(N3CC[C@H](Oc4ccccc4C(F)(F)F)C3)s2)no1
InChIInChI=1S/C17H15F3N4O3S/c18-17(19,20)11-3-1-2-4-12(11)26-10-5-6-24(8-10)16-21-7-13(28-16)15-22-14(9-25)27-23-15/h1-4,7,10,25H,5-6,8-9H2/t10-/m0/s1
InChIKeyKAWLZWTYYWTQHD-JTQLQIEISA-N
XLogP3.36
TPSA84.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]methanol?
The IUPAC name of [3-[2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]methanol (CID 23634374) is [3-[2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]methanol.
What is the SMILES notation for [3-[2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]methanol?
The canonical SMILES for [3-[2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]methanol is OCc1nc(-c2cnc(N3CC[C@H](Oc4ccccc4C(F)(F)F)C3)s2)no1.
What is the InChIKey of [3-[2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]methanol?
The InChIKey is KAWLZWTYYWTQHD-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15F3N4O3S/c18-17(19,20)11-3-1-2-4-12(11)26-10-5-6-24(8-10)16-21-7-13(28-16)15-22-14(9-25)27-23-15/h1-4,7,10,25H,5-6,8-9H2/t10-/m0/s1.
What are the key properties of [3-[2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]methanol?
[3-[2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]methanol has a molecular weight of 412.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]methanol is sourced from PubChem (CID 23634374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).