2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone

C25H23F3N2O4 — CID 122193954

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(Cc2coc(-c3ccc(C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C25H23F3N2O4/c26-25(27,28)19-4-1-17(2-5-19)24-29-20(15-34-24)14-30-9-7-16(8-10-30)23(31)18-3-6-21-22(13-18)33-12-11-32-21/h1-6,13,15-16H,7-12,14H2
InChIKeyHEZPTZARBVPVKZ-UHFFFAOYSA-N
MW472.46 g/mol
LogP5.23
Rot. Bonds5

About 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone (PubChem CID 122193954) has the molecular formula C25H23F3N2O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone
PubChem CID122193954
Molecular FormulaC25H23F3N2O4
Molecular Weight472.46 g/mol
Exact Mass472.16
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(Cc2coc(-c3ccc(C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C25H23F3N2O4/c26-25(27,28)19-4-1-17(2-5-19)24-29-20(15-34-24)14-30-9-7-16(8-10-30)23(31)18-3-6-21-22(13-18)33-12-11-32-21/h1-6,13,15-16H,7-12,14H2
InChIKeyHEZPTZARBVPVKZ-UHFFFAOYSA-N
XLogP5.23
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone (CID 122193954) is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone is O=C(c1ccc2c(c1)OCCO2)C1CCN(Cc2coc(-c3ccc(C(F)(F)F)cc3)n2)CC1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone?
The InChIKey is HEZPTZARBVPVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O4/c26-25(27,28)19-4-1-17(2-5-19)24-29-20(15-34-24)14-30-9-7-16(8-10-30)23(31)18-3-6-21-22(13-18)33-12-11-32-21/h1-6,13,15-16H,7-12,14H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone has a molecular weight of 472.46 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 122193954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).