2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C19H18F3N3O3 — CID 4878095

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(C1COc2ccccc2O1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)13-5-6-17(23-11-13)24-7-9-25(10-8-24)18(26)16-12-27-14-3-1-2-4-15(14)28-16/h1-6,11,16H,7-10,12H2
InChIKeySLRHCEBKLSEGKQ-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.59
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 4878095) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID4878095
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(C1COc2ccccc2O1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)13-5-6-17(23-11-13)24-7-9-25(10-8-24)18(26)16-12-27-14-3-1-2-4-15(14)28-16/h1-6,11,16H,7-10,12H2
InChIKeySLRHCEBKLSEGKQ-UHFFFAOYSA-N
XLogP2.59
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 4878095) is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is O=C(C1COc2ccccc2O1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is SLRHCEBKLSEGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c20-19(21,22)13-5-6-17(23-11-13)24-7-9-25(10-8-24)18(26)16-12-27-14-3-1-2-4-15(14)28-16/h1-6,11,16H,7-10,12H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 393.37 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 4878095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).