[3-(1,3-benzoxazol-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C21H17F2N5O3 — CID 90286221

IUPAC[3-(1,3-benzoxazol-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CCC(F)(F)C(Oc2nc3ccccc3o2)C1
InChIInChI=1S/C21H17F2N5O3/c22-21(23)9-12-27(13-18(21)31-20-26-15-6-2-4-8-17(15)30-20)19(29)14-5-1-3-7-16(14)28-24-10-11-25-28/h1-8,10-11,18H,9,12-13H2
InChIKeyZKRNNNAGQLCWNT-UHFFFAOYSA-N
MW425.40 g/mol
LogP3.34
Rot. Bonds4

About [3-(1,3-benzoxazol-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[3-(1,3-benzoxazol-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 90286221) has the molecular formula C21H17F2N5O3 and a molecular weight of 425.40 g/mol. Its IUPAC name is [3-(1,3-benzoxazol-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[3-(1,3-benzoxazol-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID90286221
Molecular FormulaC21H17F2N5O3
Molecular Weight425.40 g/mol
Exact Mass425.13
IUPAC Name[3-(1,3-benzoxazol-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CCC(F)(F)C(Oc2nc3ccccc3o2)C1
InChIInChI=1S/C21H17F2N5O3/c22-21(23)9-12-27(13-18(21)31-20-26-15-6-2-4-8-17(15)30-20)19(29)14-5-1-3-7-16(14)28-24-10-11-25-28/h1-8,10-11,18H,9,12-13H2
InChIKeyZKRNNNAGQLCWNT-UHFFFAOYSA-N
XLogP3.34
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzoxazol-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [3-(1,3-benzoxazol-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 90286221) is [3-(1,3-benzoxazol-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [3-(1,3-benzoxazol-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [3-(1,3-benzoxazol-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)C(Oc2nc3ccccc3o2)C1.
What is the InChIKey of [3-(1,3-benzoxazol-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is ZKRNNNAGQLCWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O3/c22-21(23)9-12-27(13-18(21)31-20-26-15-6-2-4-8-17(15)30-20)19(29)14-5-1-3-7-16(14)28-24-10-11-25-28/h1-8,10-11,18H,9,12-13H2.
What are the key properties of [3-(1,3-benzoxazol-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[3-(1,3-benzoxazol-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 425.40 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzoxazol-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90286221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).