[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methanone

C24H26F6N2O4S — CID 90822133

IUPAC[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methanone
SMILESCC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2C(F)(F)F)CC1
InChIInChI=1S/C24H26F6N2O4S/c1-15(2)14-36-21-7-5-17(37(3,34)35)13-18(21)22(33)32-10-8-31(9-11-32)20-6-4-16(23(25,26)27)12-19(20)24(28,29)30/h4-7,12-13,15H,8-11,14H2,1-3H3
InChIKeyDEUGBWNZDLRQEZ-UHFFFAOYSA-N
MW552.54 g/mol
LogP5.12
Rot. Bonds6

About [4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methanone

[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methanone (PubChem CID 90822133) has the molecular formula C24H26F6N2O4S and a molecular weight of 552.54 g/mol. Its IUPAC name is [4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methanone.

Molecular Properties

Compound Name[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methanone
PubChem CID90822133
Molecular FormulaC24H26F6N2O4S
Molecular Weight552.54 g/mol
Exact Mass552.15
IUPAC Name[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methanone
SMILESCC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2C(F)(F)F)CC1
InChIInChI=1S/C24H26F6N2O4S/c1-15(2)14-36-21-7-5-17(37(3,34)35)13-18(21)22(33)32-10-8-31(9-11-32)20-6-4-16(23(25,26)27)12-19(20)24(28,29)30/h4-7,12-13,15H,8-11,14H2,1-3H3
InChIKeyDEUGBWNZDLRQEZ-UHFFFAOYSA-N
XLogP5.12
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.54
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]-N-methyl-4-(2-methylpropoxy)benzenesulfonamide
CID 69290131
[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 69291186
[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-iodo-5-methylsulfonylphenyl)methanone
CID 59793591
[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 91296311
[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 69291063
2,3-difluoro-4-[4-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzoyl]piperazin-1-yl]benzonitrile
CID 69292882
[4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-5-methylsulfonylphenyl]methanone
CID 141447773
[4-(2,5-difluoro-4-propylsulfonylphenyl)piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 69290599
1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone
CID 69037825
[4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone
CID 87668531
[4-(5-methylsulfonylpyrimidin-2-yl)piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]methanone
CID 69324881

Frequently Asked Questions

What is the IUPAC name of [4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methanone?
The IUPAC name of [4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methanone (CID 90822133) is [4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methanone.
What is the SMILES notation for [4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methanone?
The canonical SMILES for [4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methanone is CC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2C(F)(F)F)CC1.
What is the InChIKey of [4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methanone?
The InChIKey is DEUGBWNZDLRQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N2O4S/c1-15(2)14-36-21-7-5-17(37(3,34)35)13-18(21)22(33)32-10-8-31(9-11-32)20-6-4-16(23(25,26)27)12-19(20)24(28,29)30/h4-7,12-13,15H,8-11,14H2,1-3H3.
What are the key properties of [4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methanone?
[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methanone has a molecular weight of 552.54 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methanone is sourced from PubChem (CID 90822133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).