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

C21H20F3NO3 — CID 66726964

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(C1COc2ccccc2O1)N1CCCC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H20F3NO3/c22-21(23,24)16-9-7-14(8-10-16)15-4-3-11-25(12-15)20(26)19-13-27-17-5-1-2-6-18(17)28-19/h1-2,5-10,15,19H,3-4,11-13H2
InChIKeyCLKBXWMOOOKULJ-UHFFFAOYSA-N
MW391.39 g/mol
LogP4.25
Rot. Bonds2

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

2,3-dihydro-1,4-benzodioxin-3-yl-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 66726964) has the molecular formula C21H20F3NO3 and a molecular weight of 391.39 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID66726964
Molecular FormulaC21H20F3NO3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(C1COc2ccccc2O1)N1CCCC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H20F3NO3/c22-21(23,24)16-9-7-14(8-10-16)15-4-3-11-25(12-15)20(26)19-13-27-17-5-1-2-6-18(17)28-19/h1-2,5-10,15,19H,3-4,11-13H2
InChIKeyCLKBXWMOOOKULJ-UHFFFAOYSA-N
XLogP4.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032725
[(3R)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86318992
[(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
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(3-methoxyphenyl)piperidin-1-yl]methanone
CID 66727415
[(3R)-3-(aminomethyl)piperidin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86325084
2,3-dihydro-1,4-benzodioxin-3-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 134002988
2,3-dihydro-1,4-benzodioxin-3-yl-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62371476
5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541272
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethane-1,2-dione
CID 154849569
2,3-dihydro-1,4-benzodioxin-3-yl-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114501581
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 42430527

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 66726964) is 2,3-dihydro-1,4-benzodioxin-3-yl-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is O=C(C1COc2ccccc2O1)N1CCCC(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is CLKBXWMOOOKULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3/c22-21(23,24)16-9-7-14(8-10-16)15-4-3-11-25(12-15)20(26)19-13-27-17-5-1-2-6-18(17)28-19/h1-2,5-10,15,19H,3-4,11-13H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 391.39 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 66726964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).