3-(oxolan-2-ylmethoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one

C19H25F3N2O5S — CID 55719765

IUPAC3-(oxolan-2-ylmethoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
SMILESO=C(CCOCC1CCCO1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H25F3N2O5S/c20-19(21,22)15-3-1-5-17(13-15)30(26,27)24-9-7-23(8-10-24)18(25)6-12-28-14-16-4-2-11-29-16/h1,3,5,13,16H,2,4,6-12,14H2
InChIKeyRTOCEYGVUWZPDE-UHFFFAOYSA-N
MW450.48 g/mol
LogP2.12
Rot. Bonds7

About 3-(oxolan-2-ylmethoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one

3-(oxolan-2-ylmethoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 55719765) has the molecular formula C19H25F3N2O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(oxolan-2-ylmethoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
PubChem CID55719765
Molecular FormulaC19H25F3N2O5S
Molecular Weight450.48 g/mol
Exact Mass450.14
IUPAC Name3-(oxolan-2-ylmethoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
SMILESO=C(CCOCC1CCCO1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H25F3N2O5S/c20-19(21,22)15-3-1-5-17(13-15)30(26,27)24-9-7-23(8-10-24)18(25)6-12-28-14-16-4-2-11-29-16/h1,3,5,13,16H,2,4,6-12,14H2
InChIKeyRTOCEYGVUWZPDE-UHFFFAOYSA-N
XLogP2.12
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(oxolan-2-ylmethoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one (CID 55719765) is 3-(oxolan-2-ylmethoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(oxolan-2-ylmethoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(oxolan-2-ylmethoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one is O=C(CCOCC1CCCO1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-(oxolan-2-ylmethoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is RTOCEYGVUWZPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O5S/c20-19(21,22)15-3-1-5-17(13-15)30(26,27)24-9-7-23(8-10-24)18(25)6-12-28-14-16-4-2-11-29-16/h1,3,5,13,16H,2,4,6-12,14H2.
What are the key properties of 3-(oxolan-2-ylmethoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
3-(oxolan-2-ylmethoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 450.48 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 55719765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).