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

C51H51F9N6O6 — CID 59260161

IUPAC5-[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
SMILESCCCCCCOc1ccc(-c2noc(-c3cc(-c4nc(-c5ccc(OCCCCCC)c(C(F)(F)F)c5)no4)cc(-c4nc(-c5ccc(OCCCCCC)c(C(F)(F)F)c5)no4)c3)n2)cc1C(F)(F)F
InChIInChI=1S/C51H51F9N6O6/c1-4-7-10-13-22-67-40-19-16-31(28-37(40)49(52,53)54)43-61-46(70-64-43)34-25-35(47-62-44(65-71-47)32-17-20-41(38(29-32)50(55,56)57)68-23-14-11-8-5-2)27-36(26-34)48-63-45(66-72-48)33-18-21-42(39(30-33)51(58,59)60)69-24-15-12-9-6-3/h16-21,25-30H,4-15,22-24H2,1-3H3
InChIKeyVYAJRUSVQZSZEI-UHFFFAOYSA-N
MW1014.99 g/mol
LogP15.77
Rot. Bonds24

About 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

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 (PubChem CID 59260161) has the molecular formula C51H51F9N6O6 and a molecular weight of 1014.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID59260161
Molecular FormulaC51H51F9N6O6
Molecular Weight1014.99 g/mol
Exact Mass1014.37
IUPAC Name5-[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
SMILESCCCCCCOc1ccc(-c2noc(-c3cc(-c4nc(-c5ccc(OCCCCCC)c(C(F)(F)F)c5)no4)cc(-c4nc(-c5ccc(OCCCCCC)c(C(F)(F)F)c5)no4)c3)n2)cc1C(F)(F)F
InChIInChI=1S/C51H51F9N6O6/c1-4-7-10-13-22-67-40-19-16-31(28-37(40)49(52,53)54)43-61-46(70-64-43)34-25-35(47-62-44(65-71-47)32-17-20-41(38(29-32)50(55,56)57)68-23-14-11-8-5-2)27-36(26-34)48-63-45(66-72-48)33-18-21-42(39(30-33)51(58,59)60)69-24-15-12-9-6-3/h16-21,25-30H,4-15,22-24H2,1-3H3
InChIKeyVYAJRUSVQZSZEI-UHFFFAOYSA-N
XLogP15.77
TPSA144.45 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.99
LogP ≤ 515.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(2S)-pentan-2-yl]-1,2,4-oxadiazole
CID 145378496
5-(4,4-difluorohexan-2-yl)-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 131981391
3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 154660648
ethanimidamide;5-[(2S)-hexan-2-yl]-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 145056686
1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene
CID 139992979
[4-[5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 137385043
2-amino-2-[5-[5-[4-propoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
CID 74221209
4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 145056661
(2S,4S)-4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 171924507
(2S,3S)-N',3-dihydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 171931454
3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 2054878
3-(2-ethoxy-3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole
CID 59214359

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCOc1ccc(-c2noc(-c3cc(-c4nc(-c5ccc(OCCCCCC)c(C(F)(F)F)c5)no4)cc(-c4nc(-c5ccc(OCCCCCC)c(C(F)(F)F)c5)no4)c3)n2)cc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is VYAJRUSVQZSZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51F9N6O6/c1-4-7-10-13-22-67-40-19-16-31(28-37(40)49(52,53)54)43-61-46(70-64-43)34-25-35(47-62-44(65-71-47)32-17-20-41(38(29-32)50(55,56)57)68-23-14-11-8-5-2)27-36(26-34)48-63-45(66-72-48)33-18-21-42(39(30-33)51(58,59)60)69-24-15-12-9-6-3/h16-21,25-30H,4-15,22-24H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1014.99 g/mol, XLogP of 15.77, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59260161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).