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

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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).