2-[1-(3-chloro-4-methylphenyl)-1-fluoroethyl]-5-(2,7-diazaspiro[3.4]octan-5-yl)-1,3,4-oxadiazole;ethane

C19H26ClFN4O — CID 170755856

IUPAC2-[1-(3-chloro-4-methylphenyl)-1-fluoroethyl]-5-(2,7-diazaspiro[3.4]octan-5-yl)-1,3,4-oxadiazole;ethane
SMILESCC.Cc1ccc(C(C)(F)c2nnc(C3CNCC34CNC4)o2)cc1Cl
InChIInChI=1S/C17H20ClFN4O.C2H6/c1-10-3-4-11(5-13(10)18)16(2,19)15-23-22-14(24-15)12-6-20-7-17(12)8-21-9-17;1-2/h3-5,12,20-21H,6-9H2,1-2H3;1-2H3
InChIKeyBJYDWTFNGFYOCO-UHFFFAOYSA-N
MW380.90 g/mol
LogP3.57
Rot. Bonds3

About 2-[1-(3-chloro-4-methylphenyl)-1-fluoroethyl]-5-(2,7-diazaspiro[3.4]octan-5-yl)-1,3,4-oxadiazole;ethane

2-[1-(3-chloro-4-methylphenyl)-1-fluoroethyl]-5-(2,7-diazaspiro[3.4]octan-5-yl)-1,3,4-oxadiazole;ethane (PubChem CID 170755856) has the molecular formula C19H26ClFN4O and a molecular weight of 380.90 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methylphenyl)-1-fluoroethyl]-5-(2,7-diazaspiro[3.4]octan-5-yl)-1,3,4-oxadiazole;ethane.

Molecular Properties

Compound Name2-[1-(3-chloro-4-methylphenyl)-1-fluoroethyl]-5-(2,7-diazaspiro[3.4]octan-5-yl)-1,3,4-oxadiazole;ethane
PubChem CID170755856
Molecular FormulaC19H26ClFN4O
Molecular Weight380.90 g/mol
Exact Mass380.18
IUPAC Name2-[1-(3-chloro-4-methylphenyl)-1-fluoroethyl]-5-(2,7-diazaspiro[3.4]octan-5-yl)-1,3,4-oxadiazole;ethane
SMILESCC.Cc1ccc(C(C)(F)c2nnc(C3CNCC34CNC4)o2)cc1Cl
InChIInChI=1S/C17H20ClFN4O.C2H6/c1-10-3-4-11(5-13(10)18)16(2,19)15-23-22-14(24-15)12-6-20-7-17(12)8-21-9-17;1-2/h3-5,12,20-21H,6-9H2,1-2H3;1-2H3
InChIKeyBJYDWTFNGFYOCO-UHFFFAOYSA-N
XLogP3.57
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-methylphenyl)-1-fluoroethyl]-5-(2,7-diazaspiro[3.4]octan-5-yl)-1,3,4-oxadiazole;ethane?
The IUPAC name of 2-[1-(3-chloro-4-methylphenyl)-1-fluoroethyl]-5-(2,7-diazaspiro[3.4]octan-5-yl)-1,3,4-oxadiazole;ethane (CID 170755856) is 2-[1-(3-chloro-4-methylphenyl)-1-fluoroethyl]-5-(2,7-diazaspiro[3.4]octan-5-yl)-1,3,4-oxadiazole;ethane.
What is the SMILES notation for 2-[1-(3-chloro-4-methylphenyl)-1-fluoroethyl]-5-(2,7-diazaspiro[3.4]octan-5-yl)-1,3,4-oxadiazole;ethane?
The canonical SMILES for 2-[1-(3-chloro-4-methylphenyl)-1-fluoroethyl]-5-(2,7-diazaspiro[3.4]octan-5-yl)-1,3,4-oxadiazole;ethane is CC.Cc1ccc(C(C)(F)c2nnc(C3CNCC34CNC4)o2)cc1Cl.
What is the InChIKey of 2-[1-(3-chloro-4-methylphenyl)-1-fluoroethyl]-5-(2,7-diazaspiro[3.4]octan-5-yl)-1,3,4-oxadiazole;ethane?
The InChIKey is BJYDWTFNGFYOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O.C2H6/c1-10-3-4-11(5-13(10)18)16(2,19)15-23-22-14(24-15)12-6-20-7-17(12)8-21-9-17;1-2/h3-5,12,20-21H,6-9H2,1-2H3;1-2H3.
What are the key properties of 2-[1-(3-chloro-4-methylphenyl)-1-fluoroethyl]-5-(2,7-diazaspiro[3.4]octan-5-yl)-1,3,4-oxadiazole;ethane?
2-[1-(3-chloro-4-methylphenyl)-1-fluoroethyl]-5-(2,7-diazaspiro[3.4]octan-5-yl)-1,3,4-oxadiazole;ethane has a molecular weight of 380.90 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-methylphenyl)-1-fluoroethyl]-5-(2,7-diazaspiro[3.4]octan-5-yl)-1,3,4-oxadiazole;ethane is sourced from PubChem (CID 170755856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).