4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(5-methyl-2H-1,3-oxazol-3-yl)benzonitrile

C22H21F2N3O2 — CID 168866230

IUPAC4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(5-methyl-2H-1,3-oxazol-3-yl)benzonitrile
SMILESCC1=CN(c2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)CO1
InChIInChI=1S/C22H21F2N3O2/c1-15-13-27(14-28-15)21-10-16(12-25)2-4-20(21)26-8-6-18(7-9-26)29-22-5-3-17(23)11-19(22)24/h2-5,10-11,13,18H,6-9,14H2,1H3
InChIKeyNQMWQXSUQTXCGE-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.54
Rot. Bonds4

About 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(5-methyl-2H-1,3-oxazol-3-yl)benzonitrile

4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(5-methyl-2H-1,3-oxazol-3-yl)benzonitrile (PubChem CID 168866230) 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-(5-methyl-2H-1,3-oxazol-3-yl)benzonitrile.

Molecular Properties

Compound Name4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(5-methyl-2H-1,3-oxazol-3-yl)benzonitrile
PubChem CID168866230
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(5-methyl-2H-1,3-oxazol-3-yl)benzonitrile
SMILESCC1=CN(c2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)CO1
InChIInChI=1S/C22H21F2N3O2/c1-15-13-27(14-28-15)21-10-16(12-25)2-4-20(21)26-8-6-18(7-9-26)29-22-5-3-17(23)11-19(22)24/h2-5,10-11,13,18H,6-9,14H2,1H3
InChIKeyNQMWQXSUQTXCGE-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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(5-methyl-2H-1,3-oxazol-3-yl)benzonitrile?
The IUPAC name of 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(5-methyl-2H-1,3-oxazol-3-yl)benzonitrile (CID 168866230) is 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(5-methyl-2H-1,3-oxazol-3-yl)benzonitrile.
What is the SMILES notation for 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(5-methyl-2H-1,3-oxazol-3-yl)benzonitrile?
The canonical SMILES for 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(5-methyl-2H-1,3-oxazol-3-yl)benzonitrile is CC1=CN(c2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)CO1.
What is the InChIKey of 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(5-methyl-2H-1,3-oxazol-3-yl)benzonitrile?
The InChIKey is NQMWQXSUQTXCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c1-15-13-27(14-28-15)21-10-16(12-25)2-4-20(21)26-8-6-18(7-9-26)29-22-5-3-17(23)11-19(22)24/h2-5,10-11,13,18H,6-9,14H2,1H3.
What are the key properties of 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(5-methyl-2H-1,3-oxazol-3-yl)benzonitrile?
4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(5-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-(5-methyl-2H-1,3-oxazol-3-yl)benzonitrile is sourced from PubChem (CID 168866230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).