2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-propan-2-yl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide

C18H22F5N3O2S — CID 18326165

IUPAC2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-propan-2-yl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide
SMILESCC1=CC(N(C(=O)COc2nnc(C(F)(F)C(F)(F)F)s2)C(C)C)=CC(C)(C)C1
InChIInChI=1S/C18H22F5N3O2S/c1-10(2)26(12-6-11(3)7-16(4,5)8-12)13(27)9-28-15-25-24-14(29-15)17(19,20)18(21,22)23/h6,8,10H,7,9H2,1-5H3
InChIKeyJIAFGNUSAKNAMC-UHFFFAOYSA-N
MW439.45 g/mol
LogP5.07
Rot. Bonds6

About 2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-propan-2-yl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide

2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-propan-2-yl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide (PubChem CID 18326165) has the molecular formula C18H22F5N3O2S and a molecular weight of 439.45 g/mol. Its IUPAC name is 2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-propan-2-yl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-propan-2-yl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide
PubChem CID18326165
Molecular FormulaC18H22F5N3O2S
Molecular Weight439.45 g/mol
Exact Mass439.14
IUPAC Name2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-propan-2-yl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide
SMILESCC1=CC(N(C(=O)COc2nnc(C(F)(F)C(F)(F)F)s2)C(C)C)=CC(C)(C)C1
InChIInChI=1S/C18H22F5N3O2S/c1-10(2)26(12-6-11(3)7-16(4,5)8-12)13(27)9-28-15-25-24-14(29-15)17(19,20)18(21,22)23/h6,8,10H,7,9H2,1-5H3
InChIKeyJIAFGNUSAKNAMC-UHFFFAOYSA-N
XLogP5.07
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.45
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-propan-2-yl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-propan-2-yl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide?
The IUPAC name of 2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-propan-2-yl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide (CID 18326165) is 2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-propan-2-yl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide.
What is the SMILES notation for 2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-propan-2-yl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide?
The canonical SMILES for 2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-propan-2-yl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide is CC1=CC(N(C(=O)COc2nnc(C(F)(F)C(F)(F)F)s2)C(C)C)=CC(C)(C)C1.
What is the InChIKey of 2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-propan-2-yl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide?
The InChIKey is JIAFGNUSAKNAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F5N3O2S/c1-10(2)26(12-6-11(3)7-16(4,5)8-12)13(27)9-28-15-25-24-14(29-15)17(19,20)18(21,22)23/h6,8,10H,7,9H2,1-5H3.
What are the key properties of 2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-propan-2-yl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide?
2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-propan-2-yl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide has a molecular weight of 439.45 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-propan-2-yl-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide is sourced from PubChem (CID 18326165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).