2-[4-[2-bromo-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C21H21BrF6N2O3S — CID 163501360

IUPAC2-[4-[2-bromo-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCS(=O)(=O)N1CCN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c(Br)c2)CC1
InChIInChI=1S/C21H21BrF6N2O3S/c1-34(32,33)30-10-8-29(9-11-30)13-14-2-7-17(18(22)12-14)15-3-5-16(6-4-15)19(31,20(23,24)25)21(26,27)28/h2-7,12,31H,8-11,13H2,1H3
InChIKeyCVALGXJHTLRPEM-UHFFFAOYSA-N
MW575.37 g/mol
LogP4.51
Rot. Bonds5

About 2-[4-[2-bromo-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[2-bromo-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 163501360) has the molecular formula C21H21BrF6N2O3S and a molecular weight of 575.37 g/mol. Its IUPAC name is 2-[4-[2-bromo-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[2-bromo-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID163501360
Molecular FormulaC21H21BrF6N2O3S
Molecular Weight575.37 g/mol
Exact Mass574.04
IUPAC Name2-[4-[2-bromo-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCS(=O)(=O)N1CCN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c(Br)c2)CC1
InChIInChI=1S/C21H21BrF6N2O3S/c1-34(32,33)30-10-8-29(9-11-30)13-14-2-7-17(18(22)12-14)15-3-5-16(6-4-15)19(31,20(23,24)25)21(26,27)28/h2-7,12,31H,8-11,13H2,1H3
InChIKeyCVALGXJHTLRPEM-UHFFFAOYSA-N
XLogP4.51
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.37
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,1,3,3,3-hexafluoro-2-[4-[2-fluoro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]propan-2-ol
CID 139503091
2-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 46829260
2-[4-[4-[[4-[(2-bromo-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 71471240
1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 53239823
1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid
CID 17366075
1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine
CID 4767728
2-[4-[4-[[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 89215764
1,2,2,2-tetrafluoro-1-[4-[2-methyl-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethanol
CID 164740269
(2S)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylic acid
CID 134465446
7-[2-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2,2,4,4-tetrafluorotricyclo[3.3.1.03,9]nona-1(8),5(9),6-trien-3-ol
CID 139492785
1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol;2,2,2-trifluoroacetic acid
CID 46829283
1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 51035448

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-bromo-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[2-bromo-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 163501360) is 2-[4-[2-bromo-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[2-bromo-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[2-bromo-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CS(=O)(=O)N1CCN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c(Br)c2)CC1.
What is the InChIKey of 2-[4-[2-bromo-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is CVALGXJHTLRPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF6N2O3S/c1-34(32,33)30-10-8-29(9-11-30)13-14-2-7-17(18(22)12-14)15-3-5-16(6-4-15)19(31,20(23,24)25)21(26,27)28/h2-7,12,31H,8-11,13H2,1H3.
What are the key properties of 2-[4-[2-bromo-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[2-bromo-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 575.37 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-bromo-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 163501360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).