3-[[2-(difluoromethoxy)phenyl]methyl]-5-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazole

C16H19F2N3O2 — CID 136588540

IUPAC3-[[2-(difluoromethoxy)phenyl]methyl]-5-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazole
SMILESC[C@@H]1CNC[C@H]1Cc1nc(Cc2ccccc2OC(F)F)no1
InChIInChI=1S/C16H19F2N3O2/c1-10-8-19-9-12(10)7-15-20-14(21-23-15)6-11-4-2-3-5-13(11)22-16(17)18/h2-5,10,12,16,19H,6-9H2,1H3/t10-,12-/m1/s1
InChIKeyNQJAEPDDUQQDCZ-ZYHUDNBSSA-N
MW323.34 g/mol
LogP2.66
Rot. Bonds6

About 3-[[2-(difluoromethoxy)phenyl]methyl]-5-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazole

3-[[2-(difluoromethoxy)phenyl]methyl]-5-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazole (PubChem CID 136588540) has the molecular formula C16H19F2N3O2 and a molecular weight of 323.34 g/mol. Its IUPAC name is 3-[[2-(difluoromethoxy)phenyl]methyl]-5-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[2-(difluoromethoxy)phenyl]methyl]-5-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazole
PubChem CID136588540
Molecular FormulaC16H19F2N3O2
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Name3-[[2-(difluoromethoxy)phenyl]methyl]-5-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazole
SMILESC[C@@H]1CNC[C@H]1Cc1nc(Cc2ccccc2OC(F)F)no1
InChIInChI=1S/C16H19F2N3O2/c1-10-8-19-9-12(10)7-15-20-14(21-23-15)6-11-4-2-3-5-13(11)22-16(17)18/h2-5,10,12,16,19H,6-9H2,1H3/t10-,12-/m1/s1
InChIKeyNQJAEPDDUQQDCZ-ZYHUDNBSSA-N
XLogP2.66
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethoxy)phenyl]methyl]-5-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[[2-(difluoromethoxy)phenyl]methyl]-5-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazole (CID 136588540) is 3-[[2-(difluoromethoxy)phenyl]methyl]-5-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[2-(difluoromethoxy)phenyl]methyl]-5-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[[2-(difluoromethoxy)phenyl]methyl]-5-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazole is C[C@@H]1CNC[C@H]1Cc1nc(Cc2ccccc2OC(F)F)no1.
What is the InChIKey of 3-[[2-(difluoromethoxy)phenyl]methyl]-5-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is NQJAEPDDUQQDCZ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H19F2N3O2/c1-10-8-19-9-12(10)7-15-20-14(21-23-15)6-11-4-2-3-5-13(11)22-16(17)18/h2-5,10,12,16,19H,6-9H2,1H3/t10-,12-/m1/s1.
What are the key properties of 3-[[2-(difluoromethoxy)phenyl]methyl]-5-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazole?
3-[[2-(difluoromethoxy)phenyl]methyl]-5-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 323.34 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethoxy)phenyl]methyl]-5-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 136588540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).