2-[2,6-difluoro-4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,3,4-oxadiazole

C19H22F5N3O2 — CID 71522454

IUPAC2-[2,6-difluoro-4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(-c2c(F)cc(OCCCC3CCN(CC(F)(F)F)CC3)cc2F)o1
InChIInChI=1S/C19H22F5N3O2/c1-12-25-26-18(29-12)17-15(20)9-14(10-16(17)21)28-8-2-3-13-4-6-27(7-5-13)11-19(22,23)24/h9-10,13H,2-8,11H2,1H3
InChIKeyKUBXNSAFAFGFIT-UHFFFAOYSA-N
MW419.39 g/mol
LogP4.76
Rot. Bonds7

About 2-[2,6-difluoro-4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,3,4-oxadiazole

2-[2,6-difluoro-4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 71522454) has the molecular formula C19H22F5N3O2 and a molecular weight of 419.39 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2,6-difluoro-4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,3,4-oxadiazole
PubChem CID71522454
Molecular FormulaC19H22F5N3O2
Molecular Weight419.39 g/mol
Exact Mass419.16
IUPAC Name2-[2,6-difluoro-4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(-c2c(F)cc(OCCCC3CCN(CC(F)(F)F)CC3)cc2F)o1
InChIInChI=1S/C19H22F5N3O2/c1-12-25-26-18(29-12)17-15(20)9-14(10-16(17)21)28-8-2-3-13-4-6-27(7-5-13)11-19(22,23)24/h9-10,13H,2-8,11H2,1H3
InChIKeyKUBXNSAFAFGFIT-UHFFFAOYSA-N
XLogP4.76
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2,6-difluoro-4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[2,6-difluoro-4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,3,4-oxadiazole (CID 71522454) is 2-[2,6-difluoro-4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2,6-difluoro-4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[2,6-difluoro-4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(-c2c(F)cc(OCCCC3CCN(CC(F)(F)F)CC3)cc2F)o1.
What is the InChIKey of 2-[2,6-difluoro-4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is KUBXNSAFAFGFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F5N3O2/c1-12-25-26-18(29-12)17-15(20)9-14(10-16(17)21)28-8-2-3-13-4-6-27(7-5-13)11-19(22,23)24/h9-10,13H,2-8,11H2,1H3.
What are the key properties of 2-[2,6-difluoro-4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,3,4-oxadiazole?
2-[2,6-difluoro-4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 419.39 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 71522454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).