[6-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]methanediol

C21H22F4N2O4S — CID 135160334

IUPAC[6-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]methanediol
SMILESO=S(=O)(c1ccc2c(c1)C(C(O)O)CC2)N1CCN(c2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C21H22F4N2O4S/c22-18-11-14(21(23,24)25)3-6-19(18)26-7-9-27(10-8-26)32(30,31)15-4-1-13-2-5-16(20(28)29)17(13)12-15/h1,3-4,6,11-12,16,20,28-29H,2,5,7-10H2
InChIKeyHMJMMLPGFMRCAY-UHFFFAOYSA-N
MW474.48 g/mol
LogP2.70
Rot. Bonds4

About [6-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]methanediol

[6-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]methanediol (PubChem CID 135160334) has the molecular formula C21H22F4N2O4S and a molecular weight of 474.48 g/mol. Its IUPAC name is [6-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]methanediol.

Molecular Properties

Compound Name[6-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]methanediol
PubChem CID135160334
Molecular FormulaC21H22F4N2O4S
Molecular Weight474.48 g/mol
Exact Mass474.12
IUPAC Name[6-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]methanediol
SMILESO=S(=O)(c1ccc2c(c1)C(C(O)O)CC2)N1CCN(c2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C21H22F4N2O4S/c22-18-11-14(21(23,24)25)3-6-19(18)26-7-9-27(10-8-26)32(30,31)15-4-1-13-2-5-16(20(28)29)17(13)12-15/h1,3-4,6,11-12,16,20,28-29H,2,5,7-10H2
InChIKeyHMJMMLPGFMRCAY-UHFFFAOYSA-N
XLogP2.70
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3807892
6-[2-ethyl-4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carbaldehyde
CID 88965296
[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]methanediol
CID 135160185
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-fluorophenyl)piperazine
CID 26946811
1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 2890367
1-(4-fluoro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 26451318
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine
CID 26452971
1-[3-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 32937290
N-[[3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25074114
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-iodo-5-methylsulfonylphenyl)methanone
CID 59793591
1-(4-fluoro-3-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 100695438
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone
CID 59793635

Frequently Asked Questions

What is the IUPAC name of [6-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]methanediol?
The IUPAC name of [6-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]methanediol (CID 135160334) is [6-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]methanediol.
What is the SMILES notation for [6-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]methanediol?
The canonical SMILES for [6-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]methanediol is O=S(=O)(c1ccc2c(c1)C(C(O)O)CC2)N1CCN(c2ccc(C(F)(F)F)cc2F)CC1.
What is the InChIKey of [6-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]methanediol?
The InChIKey is HMJMMLPGFMRCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O4S/c22-18-11-14(21(23,24)25)3-6-19(18)26-7-9-27(10-8-26)32(30,31)15-4-1-13-2-5-16(20(28)29)17(13)12-15/h1,3-4,6,11-12,16,20,28-29H,2,5,7-10H2.
What are the key properties of [6-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]methanediol?
[6-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]methanediol has a molecular weight of 474.48 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]methanediol is sourced from PubChem (CID 135160334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).