6-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-4-[2-(trifluoromethoxy)phenyl]hex-1-en-3-ol

C25H29F3N2O4 — CID 10322824

IUPAC6-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-4-[2-(trifluoromethoxy)phenyl]hex-1-en-3-ol
SMILESC=CC(O)C(CCN1CCN(c2cccc3c2OCCO3)CC1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C25H29F3N2O4/c1-2-21(31)18(19-6-3-4-8-22(19)34-25(26,27)28)10-11-29-12-14-30(15-13-29)20-7-5-9-23-24(20)33-17-16-32-23/h2-9,18,21,31H,1,10-17H2
InChIKeyWSHJMOWTCDMPCL-UHFFFAOYSA-N
MW478.51 g/mol
LogP4.20
Rot. Bonds8

About 6-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-4-[2-(trifluoromethoxy)phenyl]hex-1-en-3-ol

6-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-4-[2-(trifluoromethoxy)phenyl]hex-1-en-3-ol (PubChem CID 10322824) has the molecular formula C25H29F3N2O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is 6-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-4-[2-(trifluoromethoxy)phenyl]hex-1-en-3-ol.

Molecular Properties

Compound Name6-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-4-[2-(trifluoromethoxy)phenyl]hex-1-en-3-ol
PubChem CID10322824
Molecular FormulaC25H29F3N2O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Name6-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-4-[2-(trifluoromethoxy)phenyl]hex-1-en-3-ol
SMILESC=CC(O)C(CCN1CCN(c2cccc3c2OCCO3)CC1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C25H29F3N2O4/c1-2-21(31)18(19-6-3-4-8-22(19)34-25(26,27)28)10-11-29-12-14-30(15-13-29)20-7-5-9-23-24(20)33-17-16-32-23/h2-9,18,21,31H,1,10-17H2
InChIKeyWSHJMOWTCDMPCL-UHFFFAOYSA-N
XLogP4.20
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-4-[2-(trifluoromethoxy)phenyl]hex-1-en-3-ol?
The IUPAC name of 6-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-4-[2-(trifluoromethoxy)phenyl]hex-1-en-3-ol (CID 10322824) is 6-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-4-[2-(trifluoromethoxy)phenyl]hex-1-en-3-ol.
What is the SMILES notation for 6-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-4-[2-(trifluoromethoxy)phenyl]hex-1-en-3-ol?
The canonical SMILES for 6-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-4-[2-(trifluoromethoxy)phenyl]hex-1-en-3-ol is C=CC(O)C(CCN1CCN(c2cccc3c2OCCO3)CC1)c1ccccc1OC(F)(F)F.
What is the InChIKey of 6-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-4-[2-(trifluoromethoxy)phenyl]hex-1-en-3-ol?
The InChIKey is WSHJMOWTCDMPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O4/c1-2-21(31)18(19-6-3-4-8-22(19)34-25(26,27)28)10-11-29-12-14-30(15-13-29)20-7-5-9-23-24(20)33-17-16-32-23/h2-9,18,21,31H,1,10-17H2.
What are the key properties of 6-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-4-[2-(trifluoromethoxy)phenyl]hex-1-en-3-ol?
6-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-4-[2-(trifluoromethoxy)phenyl]hex-1-en-3-ol has a molecular weight of 478.51 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-4-[2-(trifluoromethoxy)phenyl]hex-1-en-3-ol is sourced from PubChem (CID 10322824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).