1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-phenyl-5-(trifluoromethoxy)phenoxy]ethanone

C29H28F3NO5 — CID 140911656

IUPAC1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-phenyl-5-(trifluoromethoxy)phenoxy]ethanone
SMILESO=C(COc1cc(OC(F)(F)F)ccc1-c1ccccc1)N1CCC(CCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C29H28F3NO5/c30-29(31,32)38-23-9-10-24(22-4-2-1-3-5-22)26(17-23)35-18-28(34)33-14-12-20(13-15-33)6-7-21-8-11-25-27(16-21)37-19-36-25/h1-5,8-11,16-17,20H,6-7,12-15,18-19H2
InChIKeyQIHCXGGUPYQQRP-UHFFFAOYSA-N
MW527.54 g/mol
LogP6.23
Rot. Bonds8

About 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-phenyl-5-(trifluoromethoxy)phenoxy]ethanone

1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-phenyl-5-(trifluoromethoxy)phenoxy]ethanone (PubChem CID 140911656) has the molecular formula C29H28F3NO5 and a molecular weight of 527.54 g/mol. Its IUPAC name is 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-phenyl-5-(trifluoromethoxy)phenoxy]ethanone.

Molecular Properties

Compound Name1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-phenyl-5-(trifluoromethoxy)phenoxy]ethanone
PubChem CID140911656
Molecular FormulaC29H28F3NO5
Molecular Weight527.54 g/mol
Exact Mass527.19
IUPAC Name1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-phenyl-5-(trifluoromethoxy)phenoxy]ethanone
SMILESO=C(COc1cc(OC(F)(F)F)ccc1-c1ccccc1)N1CCC(CCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C29H28F3NO5/c30-29(31,32)38-23-9-10-24(22-4-2-1-3-5-22)26(17-23)35-18-28(34)33-14-12-20(13-15-33)6-7-21-8-11-25-27(16-21)37-19-36-25/h1-5,8-11,16-17,20H,6-7,12-15,18-19H2
InChIKeyQIHCXGGUPYQQRP-UHFFFAOYSA-N
XLogP6.23
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-phenyl-5-(trifluoromethoxy)phenoxy]ethanone?
The IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-phenyl-5-(trifluoromethoxy)phenoxy]ethanone (CID 140911656) is 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-phenyl-5-(trifluoromethoxy)phenoxy]ethanone.
What is the SMILES notation for 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-phenyl-5-(trifluoromethoxy)phenoxy]ethanone?
The canonical SMILES for 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-phenyl-5-(trifluoromethoxy)phenoxy]ethanone is O=C(COc1cc(OC(F)(F)F)ccc1-c1ccccc1)N1CCC(CCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-phenyl-5-(trifluoromethoxy)phenoxy]ethanone?
The InChIKey is QIHCXGGUPYQQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3NO5/c30-29(31,32)38-23-9-10-24(22-4-2-1-3-5-22)26(17-23)35-18-28(34)33-14-12-20(13-15-33)6-7-21-8-11-25-27(16-21)37-19-36-25/h1-5,8-11,16-17,20H,6-7,12-15,18-19H2.
What are the key properties of 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-phenyl-5-(trifluoromethoxy)phenoxy]ethanone?
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-phenyl-5-(trifluoromethoxy)phenoxy]ethanone has a molecular weight of 527.54 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-phenyl-5-(trifluoromethoxy)phenoxy]ethanone is sourced from PubChem (CID 140911656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).