1-[4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-2-ol

C21H25F4N3O3S — CID 118872016

IUPAC1-[4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CC1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H25F4N3O3S/c1-20(2,29)11-16-13-27(15-5-6-17(22)18(10-15)32(3,30)31)8-9-28(16)19-7-4-14(12-26-19)21(23,24)25/h4-7,10,12,16,29H,8-9,11,13H2,1-3H3
InChIKeyJDLRYODDTOIAFI-UHFFFAOYSA-N
MW475.51 g/mol
LogP3.50
Rot. Bonds5

About 1-[4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-2-ol

1-[4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-2-ol (PubChem CID 118872016) has the molecular formula C21H25F4N3O3S and a molecular weight of 475.51 g/mol. Its IUPAC name is 1-[4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-2-ol
PubChem CID118872016
Molecular FormulaC21H25F4N3O3S
Molecular Weight475.51 g/mol
Exact Mass475.16
IUPAC Name1-[4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CC1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H25F4N3O3S/c1-20(2,29)11-16-13-27(15-5-6-17(22)18(10-15)32(3,30)31)8-9-28(16)19-7-4-14(12-26-19)21(23,24)25/h4-7,10,12,16,29H,8-9,11,13H2,1-3H3
InChIKeyJDLRYODDTOIAFI-UHFFFAOYSA-N
XLogP3.50
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-5-carboxylic acid
CID 139556934
2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine
CID 118872013
2-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidin-4-yl]propan-2-ol
CID 130305010
2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carboxamide
CID 139556939
2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-4-carboxamide
CID 139556893
[2-methylsulfonyl-4-[3-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methanol
CID 130308297
2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(1-methoxyethyl)pyrimidine
CID 130305015
3-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]propanoic acid
CID 139556885
(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-1-(2-methoxy-4-pyridinyl)-2-propan-2-ylpiperazine
CID 118872032
[4-[4-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methanol
CID 118872104
[4-[(3R)-4-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methanol
CID 91827457
2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-prop-1-en-2-ylpyrimidine
CID 130304962

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-2-ol (CID 118872016) is 1-[4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-2-ol is CC(C)(O)CC1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 1-[4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-2-ol?
The InChIKey is JDLRYODDTOIAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N3O3S/c1-20(2,29)11-16-13-27(15-5-6-17(22)18(10-15)32(3,30)31)8-9-28(16)19-7-4-14(12-26-19)21(23,24)25/h4-7,10,12,16,29H,8-9,11,13H2,1-3H3.
What are the key properties of 1-[4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-2-ol?
1-[4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-2-ol has a molecular weight of 475.51 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 118872016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).