3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole;hydrochloride

C22H31ClF3N3O2 — CID 154660648

IUPAC3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole;hydrochloride
SMILESCCCCCCCCOc1ccc(-c2noc([C@@H]3CCCNC3)n2)cc1C(F)(F)F.Cl
InChIInChI=1S/C22H30F3N3O2.ClH/c1-2-3-4-5-6-7-13-29-19-11-10-16(14-18(19)22(23,24)25)20-27-21(30-28-20)17-9-8-12-26-15-17;/h10-11,14,17,26H,2-9,12-13,15H2,1H3;1H/t17-;/m1./s1
InChIKeySIVJGZWDFDIDKQ-UNTBIKODSA-N
MW461.96 g/mol
LogP6.38
Rot. Bonds10

About 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole;hydrochloride

3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 154660648) has the molecular formula C22H31ClF3N3O2 and a molecular weight of 461.96 g/mol. Its IUPAC name is 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole;hydrochloride
PubChem CID154660648
Molecular FormulaC22H31ClF3N3O2
Molecular Weight461.96 g/mol
Exact Mass461.21
IUPAC Name3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole;hydrochloride
SMILESCCCCCCCCOc1ccc(-c2noc([C@@H]3CCCNC3)n2)cc1C(F)(F)F.Cl
InChIInChI=1S/C22H30F3N3O2.ClH/c1-2-3-4-5-6-7-13-29-19-11-10-16(14-18(19)22(23,24)25)20-27-21(30-28-20)17-9-8-12-26-15-17;/h10-11,14,17,26H,2-9,12-13,15H2,1H3;1H/t17-;/m1./s1
InChIKeySIVJGZWDFDIDKQ-UNTBIKODSA-N
XLogP6.38
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.96
LogP ≤ 56.38
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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Related Compounds

5-[3,5-bis[3-[4-hexoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-3-[4-hexoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 59260161
3-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 155353226
5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-undecylphenyl]-1,2,4-oxadiazole
CID 154660847
3-(3,4-dimethoxyphenyl)-5-piperidin-3-yl-1,2,4-oxadiazole
CID 43625533
tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3R)-3-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methylidene]carbamate
CID 154661122
(2S,3S)-N',3-dihydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 171931454
(2S,4S)-4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 171924507
3-(3-ethoxyphenyl)-5-piperidin-3-yl-1,2,4-oxadiazole
CID 43519291
5-pyrrolidin-2-yl-3-[3-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)phenyl]butoxy]phenyl]-1,2,4-oxadiazole
CID 131981134
3-(4-ethylphenyl)-5-piperidin-3-yl-1,2,4-oxadiazole
CID 43627411
5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazole
CID 154660958
3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(2S)-pentan-2-yl]-1,2,4-oxadiazole
CID 145378496

Frequently Asked Questions

What is the IUPAC name of 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole;hydrochloride (CID 154660648) is 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole;hydrochloride is CCCCCCCCOc1ccc(-c2noc([C@@H]3CCCNC3)n2)cc1C(F)(F)F.Cl.
What is the InChIKey of 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is SIVJGZWDFDIDKQ-UNTBIKODSA-N. The full InChI is InChI=1S/C22H30F3N3O2.ClH/c1-2-3-4-5-6-7-13-29-19-11-10-16(14-18(19)22(23,24)25)20-27-21(30-28-20)17-9-8-12-26-15-17;/h10-11,14,17,26H,2-9,12-13,15H2,1H3;1H/t17-;/m1./s1.
What are the key properties of 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 461.96 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 154660648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).