1-(4-acetylpiperazin-1-yl)-3-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]propan-1-one

C20H21F3N2O3S — CID 24946901

IUPAC1-(4-acetylpiperazin-1-yl)-3-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]propan-1-one
SMILESCC(=O)N1CCN(C(=O)CCc2ccc(-c3ccc(OC(F)(F)F)cc3)s2)CC1
InChIInChI=1S/C20H21F3N2O3S/c1-14(26)24-10-12-25(13-11-24)19(27)9-7-17-6-8-18(29-17)15-2-4-16(5-3-15)28-20(21,22)23/h2-6,8H,7,9-13H2,1H3
InChIKeyJEODCKRSIASKTM-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.94
Rot. Bonds5

About 1-(4-acetylpiperazin-1-yl)-3-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]propan-1-one

1-(4-acetylpiperazin-1-yl)-3-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]propan-1-one (PubChem CID 24946901) has the molecular formula C20H21F3N2O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-3-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-3-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]propan-1-one
PubChem CID24946901
Molecular FormulaC20H21F3N2O3S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC Name1-(4-acetylpiperazin-1-yl)-3-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]propan-1-one
SMILESCC(=O)N1CCN(C(=O)CCc2ccc(-c3ccc(OC(F)(F)F)cc3)s2)CC1
InChIInChI=1S/C20H21F3N2O3S/c1-14(26)24-10-12-25(13-11-24)19(27)9-7-17-6-8-18(29-17)15-2-4-16(5-3-15)28-20(21,22)23/h2-6,8H,7,9-13H2,1H3
InChIKeyJEODCKRSIASKTM-UHFFFAOYSA-N
XLogP3.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]propan-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]propan-1-one (CID 24946901) is 1-(4-acetylpiperazin-1-yl)-3-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-3-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]propan-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-3-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]propan-1-one is CC(=O)N1CCN(C(=O)CCc2ccc(-c3ccc(OC(F)(F)F)cc3)s2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-3-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]propan-1-one?
The InChIKey is JEODCKRSIASKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3S/c1-14(26)24-10-12-25(13-11-24)19(27)9-7-17-6-8-18(29-17)15-2-4-16(5-3-15)28-20(21,22)23/h2-6,8H,7,9-13H2,1H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-3-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]propan-1-one?
1-(4-acetylpiperazin-1-yl)-3-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]propan-1-one has a molecular weight of 426.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-3-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]propan-1-one is sourced from PubChem (CID 24946901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).