[4-(2,5-difluoro-4-propylsulfonylphenyl)piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone

C23H25F5N2O6S2 — CID 69290599

IUPAC[4-(2,5-difluoro-4-propylsulfonylphenyl)piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESCCCS(=O)(=O)c1cc(F)c(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OCC(F)(F)F)CC2)cc1F
InChIInChI=1S/C23H25F5N2O6S2/c1-3-10-38(34,35)21-13-17(24)19(12-18(21)25)29-6-8-30(9-7-29)22(31)16-11-15(37(2,32)33)4-5-20(16)36-14-23(26,27)28/h4-5,11-13H,3,6-10,14H2,1-2H3
InChIKeyKBRSVHNZAVVXGB-UHFFFAOYSA-N
MW584.59 g/mol
LogP3.46
Rot. Bonds8

About [4-(2,5-difluoro-4-propylsulfonylphenyl)piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone

[4-(2,5-difluoro-4-propylsulfonylphenyl)piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone (PubChem CID 69290599) has the molecular formula C23H25F5N2O6S2 and a molecular weight of 584.59 g/mol. Its IUPAC name is [4-(2,5-difluoro-4-propylsulfonylphenyl)piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(2,5-difluoro-4-propylsulfonylphenyl)piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
PubChem CID69290599
Molecular FormulaC23H25F5N2O6S2
Molecular Weight584.59 g/mol
Exact Mass584.11
IUPAC Name[4-(2,5-difluoro-4-propylsulfonylphenyl)piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESCCCS(=O)(=O)c1cc(F)c(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OCC(F)(F)F)CC2)cc1F
InChIInChI=1S/C23H25F5N2O6S2/c1-3-10-38(34,35)21-13-17(24)19(12-18(21)25)29-6-8-30(9-7-29)22(31)16-11-15(37(2,32)33)4-5-20(16)36-14-23(26,27)28/h4-5,11-13H,3,6-10,14H2,1-2H3
InChIKeyKBRSVHNZAVVXGB-UHFFFAOYSA-N
XLogP3.46
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.59
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(4-ethylsulfonyl-2,5-difluorophenyl)piperazin-1-yl]-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylphenyl]methanone
CID 69292805
2,3-difluoro-4-[4-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzoyl]piperazin-1-yl]benzonitrile
CID 69292882
[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 91296311
1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone
CID 69037825
[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 69291186
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 69038374
[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 91083137
[4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-5-methylsulfonylphenyl]methanone
CID 141447773
[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone
CID 91177987
[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methanone
CID 90822133
1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 69292739
3-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]-N-methyl-4-(2-methylpropoxy)benzenesulfonamide
CID 69290131

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-difluoro-4-propylsulfonylphenyl)piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone?
The IUPAC name of [4-(2,5-difluoro-4-propylsulfonylphenyl)piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone (CID 69290599) is [4-(2,5-difluoro-4-propylsulfonylphenyl)piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone.
What is the SMILES notation for [4-(2,5-difluoro-4-propylsulfonylphenyl)piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone?
The canonical SMILES for [4-(2,5-difluoro-4-propylsulfonylphenyl)piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone is CCCS(=O)(=O)c1cc(F)c(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OCC(F)(F)F)CC2)cc1F.
What is the InChIKey of [4-(2,5-difluoro-4-propylsulfonylphenyl)piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone?
The InChIKey is KBRSVHNZAVVXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N2O6S2/c1-3-10-38(34,35)21-13-17(24)19(12-18(21)25)29-6-8-30(9-7-29)22(31)16-11-15(37(2,32)33)4-5-20(16)36-14-23(26,27)28/h4-5,11-13H,3,6-10,14H2,1-2H3.
What are the key properties of [4-(2,5-difluoro-4-propylsulfonylphenyl)piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone?
[4-(2,5-difluoro-4-propylsulfonylphenyl)piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone has a molecular weight of 584.59 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-difluoro-4-propylsulfonylphenyl)piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone is sourced from PubChem (CID 69290599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).