2-[1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]ethanol

C22H19F4N5O3 — CID 137385131

IUPAC2-[1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]ethanol
SMILESOCCc1cn(Cc2ccc(-c3noc(-c4ccc(OCCF)c(C(F)(F)F)c4)n3)cc2)nn1
InChIInChI=1S/C22H19F4N5O3/c23-8-10-33-19-6-5-16(11-18(19)22(24,25)26)21-27-20(29-34-21)15-3-1-14(2-4-15)12-31-13-17(7-9-32)28-30-31/h1-6,11,13,32H,7-10,12H2
InChIKeyRKFRNKDPEXBLPB-UHFFFAOYSA-N
MW477.42 g/mol
LogP3.95
Rot. Bonds9

About 2-[1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]ethanol

2-[1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]ethanol (PubChem CID 137385131) has the molecular formula C22H19F4N5O3 and a molecular weight of 477.42 g/mol. Its IUPAC name is 2-[1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]ethanol
PubChem CID137385131
Molecular FormulaC22H19F4N5O3
Molecular Weight477.42 g/mol
Exact Mass477.14
IUPAC Name2-[1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]ethanol
SMILESOCCc1cn(Cc2ccc(-c3noc(-c4ccc(OCCF)c(C(F)(F)F)c4)n3)cc2)nn1
InChIInChI=1S/C22H19F4N5O3/c23-8-10-33-19-6-5-16(11-18(19)22(24,25)26)21-27-20(29-34-21)15-3-1-14(2-4-15)12-31-13-17(7-9-32)28-30-31/h1-6,11,13,32H,7-10,12H2
InChIKeyRKFRNKDPEXBLPB-UHFFFAOYSA-N
XLogP3.95
TPSA99.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]ethanol?
The IUPAC name of 2-[1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]ethanol (CID 137385131) is 2-[1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]ethanol?
The canonical SMILES for 2-[1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]ethanol is OCCc1cn(Cc2ccc(-c3noc(-c4ccc(OCCF)c(C(F)(F)F)c4)n3)cc2)nn1.
What is the InChIKey of 2-[1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]ethanol?
The InChIKey is RKFRNKDPEXBLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O3/c23-8-10-33-19-6-5-16(11-18(19)22(24,25)26)21-27-20(29-34-21)15-3-1-14(2-4-15)12-31-13-17(7-9-32)28-30-31/h1-6,11,13,32H,7-10,12H2.
What are the key properties of 2-[1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]ethanol?
2-[1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]ethanol has a molecular weight of 477.42 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]ethanol is sourced from PubChem (CID 137385131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).