3-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one

C21H23F3N2O4S — CID 34378609

IUPAC3-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C21H23F3N2O4S/c1-30-18-6-2-4-16(14-18)8-9-20(27)25-10-12-26(13-11-25)31(28,29)19-7-3-5-17(15-19)21(22,23)24/h2-7,14-15H,8-13H2,1H3
InChIKeyZOJGRYRICFVBRN-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.18
Rot. Bonds6

About 3-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one

3-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 34378609) has the molecular formula C21H23F3N2O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
PubChem CID34378609
Molecular FormulaC21H23F3N2O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC Name3-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C21H23F3N2O4S/c1-30-18-6-2-4-16(14-18)8-9-20(27)25-10-12-26(13-11-25)31(28,29)19-7-3-5-17(15-19)21(22,23)24/h2-7,14-15H,8-13H2,1H3
InChIKeyZOJGRYRICFVBRN-UHFFFAOYSA-N
XLogP3.18
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methoxyphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 24559859
3-(3,5-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 26927791
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
CID 78780067
2-(2-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 2664294
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 9369904
4-[3-(3-methoxyphenyl)propanoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32505027
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110799357
3-(3-fluorophenyl)-1-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110604614
N-methyl-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]methanesulfonamide
CID 55605549
1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110738740
3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-2-phenylacetamide
CID 17487848

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one (CID 34378609) is 3-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one is COc1cccc(CCC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is ZOJGRYRICFVBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4S/c1-30-18-6-2-4-16(14-18)8-9-20(27)25-10-12-26(13-11-25)31(28,29)19-7-3-5-17(15-19)21(22,23)24/h2-7,14-15H,8-13H2,1H3.
What are the key properties of 3-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
3-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 456.49 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 34378609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).