3-[3,5-dimethyl-4-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C16H12F6N4O3S — CID 71582446

IUPAC3-[3,5-dimethyl-4-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCOc1nnc(C(F)(F)F)s1
InChIInChI=1S/C16H12F6N4O3S/c1-7-5-9(11-23-12(29-26-11)15(17,18)19)6-8(2)10(7)27-3-4-28-14-25-24-13(30-14)16(20,21)22/h5-6H,3-4H2,1-2H3
InChIKeyDUVWHIPYRMQMDV-UHFFFAOYSA-N
MW454.35 g/mol
LogP4.70
Rot. Bonds6

About 3-[3,5-dimethyl-4-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[3,5-dimethyl-4-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 71582446) has the molecular formula C16H12F6N4O3S and a molecular weight of 454.35 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID71582446
Molecular FormulaC16H12F6N4O3S
Molecular Weight454.35 g/mol
Exact Mass454.05
IUPAC Name3-[3,5-dimethyl-4-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCOc1nnc(C(F)(F)F)s1
InChIInChI=1S/C16H12F6N4O3S/c1-7-5-9(11-23-12(29-26-11)15(17,18)19)6-8(2)10(7)27-3-4-28-14-25-24-13(30-14)16(20,21)22/h5-6H,3-4H2,1-2H3
InChIKeyDUVWHIPYRMQMDV-UHFFFAOYSA-N
XLogP4.70
TPSA83.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3,5-dimethyl-4-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)oxy]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 71582280
3-[3,5-dimethyl-4-[3-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 71582586
3-[4-[3-(2,6-dichloro-4-methylphenoxy)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90449151
3-[6-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propoxy]-5-fluoro-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90449116
3-[6-[2-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethoxy]-5-fluoro-3-pyridinyl]-5-methyl-1,2,4-oxadiazole
CID 90449161
3-[3,5-dimethyl-4-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 71582348
3-[3,5-dimethyl-4-[3-(3-phenyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 162667897
3-[3,5-dimethyl-4-[2-[(5-methyl-1H-imidazol-2-yl)sulfanyl]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90449545
(E)-1-[6-[2-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethoxy]-3-pyridinyl]-N-ethoxymethanimine
CID 71582680
4-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 169006546
3-[3,5-dimethyl-4-[3-[[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]oxy]propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90449142
3-[3,5-dimethyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-ylidene)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 123773487

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3,5-dimethyl-4-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 71582446) is 3-[3,5-dimethyl-4-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3,5-dimethyl-4-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3,5-dimethyl-4-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is Cc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCOc1nnc(C(F)(F)F)s1.
What is the InChIKey of 3-[3,5-dimethyl-4-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is DUVWHIPYRMQMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N4O3S/c1-7-5-9(11-23-12(29-26-11)15(17,18)19)6-8(2)10(7)27-3-4-28-14-25-24-13(30-14)16(20,21)22/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-[3,5-dimethyl-4-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[3,5-dimethyl-4-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 454.35 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 71582446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).