1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-one

C25H31F3N2O5S — CID 175467290

IUPAC1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)(C)CCCOc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C25H31F3N2O5S/c1-24(2,13-4-18-35-21-7-5-19(6-8-21)25(26,27)28)23(31)29-14-16-30(17-15-29)36(32,33)22-11-9-20(34-3)10-12-22/h5-12H,4,13-18H2,1-3H3
InChIKeyJTGPNJBJXMSWEW-UHFFFAOYSA-N
MW528.59 g/mol
LogP4.43
Rot. Bonds9

About 1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-one

1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-one (PubChem CID 175467290) has the molecular formula C25H31F3N2O5S and a molecular weight of 528.59 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-one.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-one
PubChem CID175467290
Molecular FormulaC25H31F3N2O5S
Molecular Weight528.59 g/mol
Exact Mass528.19
IUPAC Name1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)(C)CCCOc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C25H31F3N2O5S/c1-24(2,13-4-18-35-21-7-5-19(6-8-21)25(26,27)28)23(31)29-14-16-30(17-15-29)36(32,33)22-11-9-20(34-3)10-12-22/h5-12H,4,13-18H2,1-3H3
InChIKeyJTGPNJBJXMSWEW-UHFFFAOYSA-N
XLogP4.43
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 54.43
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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Related Compounds

3-[4-[2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoyl]piperazin-1-yl]sulfonylbenzoic acid
CID 175467248
5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
CID 175467274
5-(2,5-dimethylphenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpentan-1-one
CID 175467251
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17191308
4-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337887
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-5-(3,4-difluorophenoxy)-2,2-dimethylpentan-1-one
CID 175467261
5-(2,4-difluorophenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 175467278
3-(3,5-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 26927791
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-propoxyphenyl)methanone
CID 8924542
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 8924595
4-[4-[5-(2-chloro-4-fluorophenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]sulfonylbenzoic acid
CID 175467208
(3-methoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26778551

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-one?
The IUPAC name of 1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-one (CID 175467290) is 1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-one.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-one?
The canonical SMILES for 1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-one is COc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)(C)CCCOc3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-one?
The InChIKey is JTGPNJBJXMSWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O5S/c1-24(2,13-4-18-35-21-7-5-19(6-8-21)25(26,27)28)23(31)29-14-16-30(17-15-29)36(32,33)22-11-9-20(34-3)10-12-22/h5-12H,4,13-18H2,1-3H3.
What are the key properties of 1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-one?
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-one has a molecular weight of 528.59 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-one is sourced from PubChem (CID 175467290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).