[2-methylsulfonyl-4-[3-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methanol

C21H26F3N3O3S — CID 130308297

IUPAC[2-methylsulfonyl-4-[3-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methanol
SMILESCC(C)C1CN(c2ccc(CO)c(S(C)(=O)=O)c2)CCN1c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H26F3N3O3S/c1-14(2)18-12-26(16-5-4-15(13-28)19(10-16)31(3,29)30)8-9-27(18)17-6-7-20(25-11-17)21(22,23)24/h4-7,10-11,14,18,28H,8-9,12-13H2,1-3H3
InChIKeyUTDAXXUUCUHZOH-UHFFFAOYSA-N
MW457.52 g/mol
LogP3.35
Rot. Bonds5

About [2-methylsulfonyl-4-[3-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methanol

[2-methylsulfonyl-4-[3-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methanol (PubChem CID 130308297) has the molecular formula C21H26F3N3O3S and a molecular weight of 457.52 g/mol. Its IUPAC name is [2-methylsulfonyl-4-[3-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-methylsulfonyl-4-[3-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methanol
PubChem CID130308297
Molecular FormulaC21H26F3N3O3S
Molecular Weight457.52 g/mol
Exact Mass457.16
IUPAC Name[2-methylsulfonyl-4-[3-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methanol
SMILESCC(C)C1CN(c2ccc(CO)c(S(C)(=O)=O)c2)CCN1c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H26F3N3O3S/c1-14(2)18-12-26(16-5-4-15(13-28)19(10-16)31(3,29)30)8-9-27(18)17-6-7-20(25-11-17)21(22,23)24/h4-7,10-11,14,18,28H,8-9,12-13H2,1-3H3
InChIKeyUTDAXXUUCUHZOH-UHFFFAOYSA-N
XLogP3.35
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

[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]pyrimidine-5-carboxylic acid
CID 139556934
[4-[(3R)-4-[5-(2-cyanopropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate
CID 118883572
2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine
CID 118872013
2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carboxamide
CID 139556939
2-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidin-4-yl]propan-2-ol
CID 130305010
(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-1-(2-methoxy-4-pyridinyl)-2-propan-2-ylpiperazine
CID 118872032
[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methanol
CID 139564494
3-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]propanoic acid
CID 139556885
2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(1-methoxyethyl)pyrimidine
CID 130305015
1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidin-5-yl]ethanone
CID 130304960

Frequently Asked Questions

What is the IUPAC name of [2-methylsulfonyl-4-[3-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methanol?
The IUPAC name of [2-methylsulfonyl-4-[3-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methanol (CID 130308297) is [2-methylsulfonyl-4-[3-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methanol.
What is the SMILES notation for [2-methylsulfonyl-4-[3-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methanol?
The canonical SMILES for [2-methylsulfonyl-4-[3-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methanol is CC(C)C1CN(c2ccc(CO)c(S(C)(=O)=O)c2)CCN1c1ccc(C(F)(F)F)nc1.
What is the InChIKey of [2-methylsulfonyl-4-[3-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methanol?
The InChIKey is UTDAXXUUCUHZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O3S/c1-14(2)18-12-26(16-5-4-15(13-28)19(10-16)31(3,29)30)8-9-27(18)17-6-7-20(25-11-17)21(22,23)24/h4-7,10-11,14,18,28H,8-9,12-13H2,1-3H3.
What are the key properties of [2-methylsulfonyl-4-[3-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methanol?
[2-methylsulfonyl-4-[3-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methanol has a molecular weight of 457.52 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methylsulfonyl-4-[3-propan-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methanol is sourced from PubChem (CID 130308297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).