4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-1,3-oxazol-3-yl)benzonitrile

C22H21F2N3O2 — CID 168866242

IUPAC4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-1,3-oxazol-3-yl)benzonitrile
SMILESCC1OC=CN1c1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C22H21F2N3O2/c1-15-27(10-11-28-15)21-12-16(14-25)2-4-20(21)26-8-6-18(7-9-26)29-22-5-3-17(23)13-19(22)24/h2-5,10-13,15,18H,6-9H2,1H3
InChIKeyPVRUAEYNOYSDOA-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.54
Rot. Bonds4

About 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-1,3-oxazol-3-yl)benzonitrile

4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-1,3-oxazol-3-yl)benzonitrile (PubChem CID 168866242) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-1,3-oxazol-3-yl)benzonitrile.

Molecular Properties

Compound Name4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-1,3-oxazol-3-yl)benzonitrile
PubChem CID168866242
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-1,3-oxazol-3-yl)benzonitrile
SMILESCC1OC=CN1c1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C22H21F2N3O2/c1-15-27(10-11-28-15)21-12-16(14-25)2-4-20(21)26-8-6-18(7-9-26)29-22-5-3-17(23)13-19(22)24/h2-5,10-13,15,18H,6-9H2,1H3
InChIKeyPVRUAEYNOYSDOA-UHFFFAOYSA-N
XLogP4.54
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-1,3-oxazol-3-yl)benzonitrile with MolForge

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Related Compounds

4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-pyrimidin-1-yl)benzonitrile
CID 168866224
4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(5-methyl-2H-1,3-oxazol-3-yl)benzonitrile
CID 168866230
4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(6-methoxy-2H-pyridin-1-yl)benzonitrile
CID 168866228
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4,5-difluoro-2-methoxybenzamide
CID 151568344
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-5-methylbenzamide
CID 150407559
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 148777956
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1,2-thiazole-3-carboxamide
CID 151939823
N-[4-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4-methoxypyridine-3-carboxamide
CID 151702106
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 135349309
3,5-dichloro-N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxybenzamide
CID 150558628
3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile
CID 90038675
4-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-fluorobenzonitrile
CID 114199736

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-1,3-oxazol-3-yl)benzonitrile?
The IUPAC name of 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-1,3-oxazol-3-yl)benzonitrile (CID 168866242) is 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-1,3-oxazol-3-yl)benzonitrile.
What is the SMILES notation for 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-1,3-oxazol-3-yl)benzonitrile?
The canonical SMILES for 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-1,3-oxazol-3-yl)benzonitrile is CC1OC=CN1c1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1.
What is the InChIKey of 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-1,3-oxazol-3-yl)benzonitrile?
The InChIKey is PVRUAEYNOYSDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c1-15-27(10-11-28-15)21-12-16(14-25)2-4-20(21)26-8-6-18(7-9-26)29-22-5-3-17(23)13-19(22)24/h2-5,10-13,15,18H,6-9H2,1H3.
What are the key properties of 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-1,3-oxazol-3-yl)benzonitrile?
4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-1,3-oxazol-3-yl)benzonitrile has a molecular weight of 397.43 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-1,3-oxazol-3-yl)benzonitrile is sourced from PubChem (CID 168866242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).