1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

C21H20F3N3O4S — CID 31889040

IUPAC1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESO=C(CSc1ccc(C(F)(F)F)cn1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C21H20F3N3O4S/c22-21(23,24)14-5-6-18(25-11-14)32-13-19(28)26-7-9-27(10-8-26)20(29)17-12-30-15-3-1-2-4-16(15)31-17/h1-6,11,17H,7-10,12-13H2/t17-/m1/s1
InChIKeyPLRNCRIRNOBVNT-QGZVFWFLSA-N
MW467.47 g/mol
LogP2.70
Rot. Bonds4

About 1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (PubChem CID 31889040) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is 1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
PubChem CID31889040
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC Name1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESO=C(CSc1ccc(C(F)(F)F)cn1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C21H20F3N3O4S/c22-21(23,24)14-5-6-18(25-11-14)32-13-19(28)26-7-9-27(10-8-26)20(29)17-12-30-15-3-1-2-4-16(15)31-17/h1-6,11,17H,7-10,12-13H2/t17-/m1/s1
InChIKeyPLRNCRIRNOBVNT-QGZVFWFLSA-N
XLogP2.70
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone
CID 25405049
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 55313017
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-phenylethanone
CID 166185312
3-chloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 42898135
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9367838
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
2,3-dihydro-1,4-benzodioxin-3-yl-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 66726964
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 42903484
2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 51150219
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone
CID 25330706
1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 40899690

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The IUPAC name of 1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (CID 31889040) is 1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is O=C(CSc1ccc(C(F)(F)F)cn1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1.
What is the InChIKey of 1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The InChIKey is PLRNCRIRNOBVNT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c22-21(23,24)14-5-6-18(25-11-14)32-13-19(28)26-7-9-27(10-8-26)20(29)17-12-30-15-3-1-2-4-16(15)31-17/h1-6,11,17H,7-10,12-13H2/t17-/m1/s1.
What are the key properties of 1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone has a molecular weight of 467.47 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is sourced from PubChem (CID 31889040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).