2-[5-[3-(trifluoromethyl)-4-[5-[2-(trifluoromethyl)phenoxy]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol

C23H22F6N2O3S — CID 143621975

IUPAC2-[5-[3-(trifluoromethyl)-4-[5-[2-(trifluoromethyl)phenoxy]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol
SMILESOCCc1nnc(-c2ccc(OCCCCCOc3ccccc3C(F)(F)F)c(C(F)(F)F)c2)s1
InChIInChI=1S/C23H22F6N2O3S/c24-22(25,26)16-6-2-3-7-18(16)33-12-4-1-5-13-34-19-9-8-15(14-17(19)23(27,28)29)21-31-30-20(35-21)10-11-32/h2-3,6-9,14,32H,1,4-5,10-13H2
InChIKeyHRYCHOJSNZZIHT-UHFFFAOYSA-N
MW520.50 g/mol
LogP6.41
Rot. Bonds11

About 2-[5-[3-(trifluoromethyl)-4-[5-[2-(trifluoromethyl)phenoxy]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol

2-[5-[3-(trifluoromethyl)-4-[5-[2-(trifluoromethyl)phenoxy]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol (PubChem CID 143621975) has the molecular formula C23H22F6N2O3S and a molecular weight of 520.50 g/mol. Its IUPAC name is 2-[5-[3-(trifluoromethyl)-4-[5-[2-(trifluoromethyl)phenoxy]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol.

Molecular Properties

Compound Name2-[5-[3-(trifluoromethyl)-4-[5-[2-(trifluoromethyl)phenoxy]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol
PubChem CID143621975
Molecular FormulaC23H22F6N2O3S
Molecular Weight520.50 g/mol
Exact Mass520.13
IUPAC Name2-[5-[3-(trifluoromethyl)-4-[5-[2-(trifluoromethyl)phenoxy]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol
SMILESOCCc1nnc(-c2ccc(OCCCCCOc3ccccc3C(F)(F)F)c(C(F)(F)F)c2)s1
InChIInChI=1S/C23H22F6N2O3S/c24-22(25,26)16-6-2-3-7-18(16)33-12-4-1-5-13-34-19-9-8-15(14-17(19)23(27,28)29)21-31-30-20(35-21)10-11-32/h2-3,6-9,14,32H,1,4-5,10-13H2
InChIKeyHRYCHOJSNZZIHT-UHFFFAOYSA-N
XLogP6.41
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.50
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(trifluoromethyl)-4-[5-[2-(trifluoromethyl)phenoxy]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol?
The IUPAC name of 2-[5-[3-(trifluoromethyl)-4-[5-[2-(trifluoromethyl)phenoxy]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol (CID 143621975) is 2-[5-[3-(trifluoromethyl)-4-[5-[2-(trifluoromethyl)phenoxy]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol.
What is the SMILES notation for 2-[5-[3-(trifluoromethyl)-4-[5-[2-(trifluoromethyl)phenoxy]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol?
The canonical SMILES for 2-[5-[3-(trifluoromethyl)-4-[5-[2-(trifluoromethyl)phenoxy]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol is OCCc1nnc(-c2ccc(OCCCCCOc3ccccc3C(F)(F)F)c(C(F)(F)F)c2)s1.
What is the InChIKey of 2-[5-[3-(trifluoromethyl)-4-[5-[2-(trifluoromethyl)phenoxy]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol?
The InChIKey is HRYCHOJSNZZIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N2O3S/c24-22(25,26)16-6-2-3-7-18(16)33-12-4-1-5-13-34-19-9-8-15(14-17(19)23(27,28)29)21-31-30-20(35-21)10-11-32/h2-3,6-9,14,32H,1,4-5,10-13H2.
What are the key properties of 2-[5-[3-(trifluoromethyl)-4-[5-[2-(trifluoromethyl)phenoxy]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol?
2-[5-[3-(trifluoromethyl)-4-[5-[2-(trifluoromethyl)phenoxy]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol has a molecular weight of 520.50 g/mol, XLogP of 6.41, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(trifluoromethyl)-4-[5-[2-(trifluoromethyl)phenoxy]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol is sourced from PubChem (CID 143621975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).