[(3S)-1-[1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]piperidin-3-yl]methanol

C22H29F3N4O2 — CID 25366802

IUPAC[(3S)-1-[1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]piperidin-3-yl]methanol
SMILESOC[C@H]1CCCN(C2CCN(Cc3nc(Cc4cccc(C(F)(F)F)c4)no3)CC2)C1
InChIInChI=1S/C22H29F3N4O2/c23-22(24,25)18-5-1-3-16(11-18)12-20-26-21(31-27-20)14-28-9-6-19(7-10-28)29-8-2-4-17(13-29)15-30/h1,3,5,11,17,19,30H,2,4,6-10,12-15H2/t17-/m0/s1
InChIKeyWKTYLAROLUFDNU-KRWDZBQOSA-N
MW438.49 g/mol
LogP3.35
Rot. Bonds6

About [(3S)-1-[1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]piperidin-3-yl]methanol

[(3S)-1-[1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]piperidin-3-yl]methanol (PubChem CID 25366802) has the molecular formula C22H29F3N4O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is [(3S)-1-[1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-[1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]piperidin-3-yl]methanol
PubChem CID25366802
Molecular FormulaC22H29F3N4O2
Molecular Weight438.49 g/mol
Exact Mass438.22
IUPAC Name[(3S)-1-[1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]piperidin-3-yl]methanol
SMILESOC[C@H]1CCCN(C2CCN(Cc3nc(Cc4cccc(C(F)(F)F)c4)no3)CC2)C1
InChIInChI=1S/C22H29F3N4O2/c23-22(24,25)18-5-1-3-16(11-18)12-20-26-21(31-27-20)14-28-9-6-19(7-10-28)29-8-2-4-17(13-29)15-30/h1,3,5,11,17,19,30H,2,4,6-10,12-15H2/t17-/m0/s1
InChIKeyWKTYLAROLUFDNU-KRWDZBQOSA-N
XLogP3.35
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-1-[1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]piperidin-3-yl]methanol
CID 25366798
pyrrolidin-1-yl-[1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 25376306
5-[(3-methoxypiperidin-1-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole
CID 45182318
1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 45226266
[1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanol
CID 62021565
pyridin-2-yl-[1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methanone
CID 45182952
N-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 24595481
3-[(3-fluorophenyl)methyl]-5-[(4-phenylazepan-1-yl)methyl]-1,2,4-oxadiazole
CID 45242569
(3S)-3-pyrrolidin-1-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 52878093
5-[[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole
CID 25302716
[3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120752538
(3R)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol
CID 63365319

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]piperidin-3-yl]methanol?
The IUPAC name of [(3S)-1-[1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]piperidin-3-yl]methanol (CID 25366802) is [(3S)-1-[1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]piperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-[1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]piperidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-[1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]piperidin-3-yl]methanol is OC[C@H]1CCCN(C2CCN(Cc3nc(Cc4cccc(C(F)(F)F)c4)no3)CC2)C1.
What is the InChIKey of [(3S)-1-[1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]piperidin-3-yl]methanol?
The InChIKey is WKTYLAROLUFDNU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29F3N4O2/c23-22(24,25)18-5-1-3-16(11-18)12-20-26-21(31-27-20)14-28-9-6-19(7-10-28)29-8-2-4-17(13-29)15-30/h1,3,5,11,17,19,30H,2,4,6-10,12-15H2/t17-/m0/s1.
What are the key properties of [(3S)-1-[1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]piperidin-3-yl]methanol?
[(3S)-1-[1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]piperidin-3-yl]methanol has a molecular weight of 438.49 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 25366802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).