4-[(4,4-difluoropiperidin-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazole

C23H31F2N3O2 — CID 68503058

IUPAC4-[(4,4-difluoropiperidin-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazole
SMILESCC1CCCN1CCCOc1ccc(-c2nc(CN3CCC(F)(F)CC3)co2)cc1
InChIInChI=1S/C23H31F2N3O2/c1-18-4-2-11-28(18)12-3-15-29-21-7-5-19(6-8-21)22-26-20(17-30-22)16-27-13-9-23(24,25)10-14-27/h5-8,17-18H,2-4,9-16H2,1H3
InChIKeyOORBCVVMCCCLCX-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.83
Rot. Bonds8

About 4-[(4,4-difluoropiperidin-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazole

4-[(4,4-difluoropiperidin-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazole (PubChem CID 68503058) has the molecular formula C23H31F2N3O2 and a molecular weight of 419.52 g/mol. Its IUPAC name is 4-[(4,4-difluoropiperidin-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[(4,4-difluoropiperidin-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazole
PubChem CID68503058
Molecular FormulaC23H31F2N3O2
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Name4-[(4,4-difluoropiperidin-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazole
SMILESCC1CCCN1CCCOc1ccc(-c2nc(CN3CCC(F)(F)CC3)co2)cc1
InChIInChI=1S/C23H31F2N3O2/c1-18-4-2-11-28(18)12-3-15-29-21-7-5-19(6-8-21)22-26-20(17-30-22)16-27-13-9-23(24,25)10-14-27/h5-8,17-18H,2-4,9-16H2,1H3
InChIKeyOORBCVVMCCCLCX-UHFFFAOYSA-N
XLogP4.83
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.83
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 4-[(4,4-difluoropiperidin-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazole?
The IUPAC name of 4-[(4,4-difluoropiperidin-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazole (CID 68503058) is 4-[(4,4-difluoropiperidin-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazole.
What is the SMILES notation for 4-[(4,4-difluoropiperidin-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazole?
The canonical SMILES for 4-[(4,4-difluoropiperidin-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazole is CC1CCCN1CCCOc1ccc(-c2nc(CN3CCC(F)(F)CC3)co2)cc1.
What is the InChIKey of 4-[(4,4-difluoropiperidin-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazole?
The InChIKey is OORBCVVMCCCLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N3O2/c1-18-4-2-11-28(18)12-3-15-29-21-7-5-19(6-8-21)22-26-20(17-30-22)16-27-13-9-23(24,25)10-14-27/h5-8,17-18H,2-4,9-16H2,1H3.
What are the key properties of 4-[(4,4-difluoropiperidin-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazole?
4-[(4,4-difluoropiperidin-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazole has a molecular weight of 419.52 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-difluoropiperidin-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazole is sourced from PubChem (CID 68503058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).