[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C24H26F4N2O4S — CID 69291186

IUPAC[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(OCC2CCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3F)CC2)c1
InChIInChI=1S/C24H26F4N2O4S/c1-35(32,33)18-6-8-22(34-15-16-3-2-4-16)19(14-18)23(31)30-11-9-29(10-12-30)21-7-5-17(13-20(21)25)24(26,27)28/h5-8,13-14,16H,2-4,9-12,15H2,1H3
InChIKeyACKKNQXNEQMUKZ-UHFFFAOYSA-N
MW514.54 g/mol
LogP4.39
Rot. Bonds6

About [2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 69291186) has the molecular formula C24H26F4N2O4S and a molecular weight of 514.54 g/mol. Its IUPAC name is [2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID69291186
Molecular FormulaC24H26F4N2O4S
Molecular Weight514.54 g/mol
Exact Mass514.15
IUPAC Name[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(OCC2CCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3F)CC2)c1
InChIInChI=1S/C24H26F4N2O4S/c1-35(32,33)18-6-8-22(34-15-16-3-2-4-16)19(14-18)23(31)30-11-9-29(10-12-30)21-7-5-17(13-20(21)25)24(26,27)28/h5-8,13-14,16H,2-4,9-12,15H2,1H3
InChIKeyACKKNQXNEQMUKZ-UHFFFAOYSA-N
XLogP4.39
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 69291063
[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 91083137
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone
CID 59793635
(2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 69291839
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-iodo-5-methylsulfonylphenyl)methanone
CID 59793591
3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-4-(cyclobutylmethoxy)-N-methylbenzenesulfonamide
CID 69292816
4-[4-[2-(cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-2,3-difluorobenzonitrile
CID 69291151
[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methanone
CID 90822133
4-(cyclobutylmethoxy)-3-[2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 91599134
1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone
CID 69037825
[4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-5-methylsulfonylphenyl]methanone
CID 141447773
[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 69291158

Frequently Asked Questions

What is the IUPAC name of [2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 69291186) is [2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is CS(=O)(=O)c1ccc(OCC2CCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3F)CC2)c1.
What is the InChIKey of [2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is ACKKNQXNEQMUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N2O4S/c1-35(32,33)18-6-8-22(34-15-16-3-2-4-16)19(14-18)23(31)30-11-9-29(10-12-30)21-7-5-17(13-20(21)25)24(26,27)28/h5-8,13-14,16H,2-4,9-12,15H2,1H3.
What are the key properties of [2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 514.54 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 69291186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).