2-(4,4-difluoropiperidin-1-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole

C21H19F2N3O — CID 45279832

IUPAC2-(4,4-difluoropiperidin-1-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole
SMILESCn1ccc2cc(-c3ccc4oc(N5CCC(F)(F)CC5)nc4c3)ccc21
InChIInChI=1S/C21H19F2N3O/c1-25-9-6-16-12-14(2-4-18(16)25)15-3-5-19-17(13-15)24-20(27-19)26-10-7-21(22,23)8-11-26/h2-6,9,12-13H,7-8,10-11H2,1H3
InChIKeyGXUJUVSHEVJJDA-UHFFFAOYSA-N
MW367.40 g/mol
LogP5.22
Rot. Bonds2

About 2-(4,4-difluoropiperidin-1-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole

2-(4,4-difluoropiperidin-1-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole (PubChem CID 45279832) has the molecular formula C21H19F2N3O and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole
PubChem CID45279832
Molecular FormulaC21H19F2N3O
Molecular Weight367.40 g/mol
Exact Mass367.15
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole
SMILESCn1ccc2cc(-c3ccc4oc(N5CCC(F)(F)CC5)nc4c3)ccc21
InChIInChI=1S/C21H19F2N3O/c1-25-9-6-16-12-14(2-4-18(16)25)15-3-5-19-17(13-15)24-20(27-19)26-10-7-21(22,23)8-11-26/h2-6,9,12-13H,7-8,10-11H2,1H3
InChIKeyGXUJUVSHEVJJDA-UHFFFAOYSA-N
XLogP5.22
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.40
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole (CID 45279832) is 2-(4,4-difluoropiperidin-1-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole is Cn1ccc2cc(-c3ccc4oc(N5CCC(F)(F)CC5)nc4c3)ccc21.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole?
The InChIKey is GXUJUVSHEVJJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O/c1-25-9-6-16-12-14(2-4-18(16)25)15-3-5-19-17(13-15)24-20(27-19)26-10-7-21(22,23)8-11-26/h2-6,9,12-13H,7-8,10-11H2,1H3.
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole?
2-(4,4-difluoropiperidin-1-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole has a molecular weight of 367.40 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole is sourced from PubChem (CID 45279832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).