2-fluoro-1-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]phenyl]ethanol

C23H26F4N2O3S — CID 123462501

IUPAC2-fluoro-1-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]phenyl]ethanol
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1CCC2(CCN(c3ccc(C(O)CF)cc3)C2)CC1
InChIInChI=1S/C23H26F4N2O3S/c24-15-20(30)17-5-7-18(8-6-17)28-12-9-22(16-28)10-13-29(14-11-22)33(31,32)21-4-2-1-3-19(21)23(25,26)27/h1-8,20,30H,9-16H2
InChIKeyLXQFFVVMQDTTFK-UHFFFAOYSA-N
MW486.53 g/mol
LogP4.39
Rot. Bonds5

About 2-fluoro-1-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]phenyl]ethanol

2-fluoro-1-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]phenyl]ethanol (PubChem CID 123462501) has the molecular formula C23H26F4N2O3S and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-fluoro-1-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]phenyl]ethanol.

Molecular Properties

Compound Name2-fluoro-1-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]phenyl]ethanol
PubChem CID123462501
Molecular FormulaC23H26F4N2O3S
Molecular Weight486.53 g/mol
Exact Mass486.16
IUPAC Name2-fluoro-1-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]phenyl]ethanol
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1CCC2(CCN(c3ccc(C(O)CF)cc3)C2)CC1
InChIInChI=1S/C23H26F4N2O3S/c24-15-20(30)17-5-7-18(8-6-17)28-12-9-22(16-28)10-13-29(14-11-22)33(31,32)21-4-2-1-3-19(21)23(25,26)27/h1-8,20,30H,9-16H2
InChIKeyLXQFFVVMQDTTFK-UHFFFAOYSA-N
XLogP4.39
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

8-(2-chlorophenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decane
CID 123201368
9-(2-chlorophenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane
CID 66787483
2-(4-cyclopropylphenyl)-8-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decane
CID 123565629
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 43394304
2-[4-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylpropanoic acid
CID 132972742
[3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine
CID 120777370
(3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol
CID 79410488
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanol
CID 60956912
8-(2-chlorophenyl)sulfonyl-2-(4-cyclopentyloxyphenyl)-2,8-diazaspiro[4.5]decane
CID 66787394
8-[2-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 91116804
1-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decan-8-yl)-2-[[2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]ethanone
CID 59486410

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]phenyl]ethanol?
The IUPAC name of 2-fluoro-1-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]phenyl]ethanol (CID 123462501) is 2-fluoro-1-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]phenyl]ethanol.
What is the SMILES notation for 2-fluoro-1-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]phenyl]ethanol?
The canonical SMILES for 2-fluoro-1-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]phenyl]ethanol is O=S(=O)(c1ccccc1C(F)(F)F)N1CCC2(CCN(c3ccc(C(O)CF)cc3)C2)CC1.
What is the InChIKey of 2-fluoro-1-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]phenyl]ethanol?
The InChIKey is LXQFFVVMQDTTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N2O3S/c24-15-20(30)17-5-7-18(8-6-17)28-12-9-22(16-28)10-13-29(14-11-22)33(31,32)21-4-2-1-3-19(21)23(25,26)27/h1-8,20,30H,9-16H2.
What are the key properties of 2-fluoro-1-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]phenyl]ethanol?
2-fluoro-1-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]phenyl]ethanol has a molecular weight of 486.53 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]phenyl]ethanol is sourced from PubChem (CID 123462501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).