2-[(4-fluorophenyl)methyl]-5-[[(1S,3S)-3-methylcyclohexyl]oxymethyl]-1,3,4-oxadiazole

C17H21FN2O2 — CID 125419229

IUPAC2-[(4-fluorophenyl)methyl]-5-[[(1S,3S)-3-methylcyclohexyl]oxymethyl]-1,3,4-oxadiazole
SMILESC[C@H]1CCC[C@H](OCc2nnc(Cc3ccc(F)cc3)o2)C1
InChIInChI=1S/C17H21FN2O2/c1-12-3-2-4-15(9-12)21-11-17-20-19-16(22-17)10-13-5-7-14(18)8-6-13/h5-8,12,15H,2-4,9-11H2,1H3/t12-,15-/m0/s1
InChIKeyKZALPIQYIMXIOD-WFASDCNBSA-N
MW304.36 g/mol
LogP3.89
Rot. Bonds5

About 2-[(4-fluorophenyl)methyl]-5-[[(1S,3S)-3-methylcyclohexyl]oxymethyl]-1,3,4-oxadiazole

2-[(4-fluorophenyl)methyl]-5-[[(1S,3S)-3-methylcyclohexyl]oxymethyl]-1,3,4-oxadiazole (PubChem CID 125419229) has the molecular formula C17H21FN2O2 and a molecular weight of 304.36 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-[[(1S,3S)-3-methylcyclohexyl]oxymethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5-[[(1S,3S)-3-methylcyclohexyl]oxymethyl]-1,3,4-oxadiazole
PubChem CID125419229
Molecular FormulaC17H21FN2O2
Molecular Weight304.36 g/mol
Exact Mass304.16
IUPAC Name2-[(4-fluorophenyl)methyl]-5-[[(1S,3S)-3-methylcyclohexyl]oxymethyl]-1,3,4-oxadiazole
SMILESC[C@H]1CCC[C@H](OCc2nnc(Cc3ccc(F)cc3)o2)C1
InChIInChI=1S/C17H21FN2O2/c1-12-3-2-4-15(9-12)21-11-17-20-19-16(22-17)10-13-5-7-14(18)8-6-13/h5-8,12,15H,2-4,9-11H2,1H3/t12-,15-/m0/s1
InChIKeyKZALPIQYIMXIOD-WFASDCNBSA-N
XLogP3.89
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[[(1S,3S)-3-methylcyclohexyl]oxymethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[[(1S,3S)-3-methylcyclohexyl]oxymethyl]-1,3,4-oxadiazole (CID 125419229) is 2-[(4-fluorophenyl)methyl]-5-[[(1S,3S)-3-methylcyclohexyl]oxymethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-[[(1S,3S)-3-methylcyclohexyl]oxymethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-[[(1S,3S)-3-methylcyclohexyl]oxymethyl]-1,3,4-oxadiazole is C[C@H]1CCC[C@H](OCc2nnc(Cc3ccc(F)cc3)o2)C1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-[[(1S,3S)-3-methylcyclohexyl]oxymethyl]-1,3,4-oxadiazole?
The InChIKey is KZALPIQYIMXIOD-WFASDCNBSA-N. The full InChI is InChI=1S/C17H21FN2O2/c1-12-3-2-4-15(9-12)21-11-17-20-19-16(22-17)10-13-5-7-14(18)8-6-13/h5-8,12,15H,2-4,9-11H2,1H3/t12-,15-/m0/s1.
What are the key properties of 2-[(4-fluorophenyl)methyl]-5-[[(1S,3S)-3-methylcyclohexyl]oxymethyl]-1,3,4-oxadiazole?
2-[(4-fluorophenyl)methyl]-5-[[(1S,3S)-3-methylcyclohexyl]oxymethyl]-1,3,4-oxadiazole has a molecular weight of 304.36 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5-[[(1S,3S)-3-methylcyclohexyl]oxymethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 125419229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).