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

C24H29F3N2O3S — CID 123328529

IUPAC2-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(C2NCCC23CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC3)cc1
InChIInChI=1S/C24H29F3N2O3S/c1-22(2,30)18-9-7-17(8-10-18)21-23(11-14-28-21)12-15-29(16-13-23)33(31,32)20-6-4-3-5-19(20)24(25,26)27/h3-10,21,28,30H,11-16H2,1-2H3
InChIKeyVCHLXMZIHKPIRZ-UHFFFAOYSA-N
MW482.57 g/mol
LogP4.44
Rot. Bonds4

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

2-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-yl]phenyl]propan-2-ol (PubChem CID 123328529) has the molecular formula C24H29F3N2O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is 2-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-yl]phenyl]propan-2-ol
PubChem CID123328529
Molecular FormulaC24H29F3N2O3S
Molecular Weight482.57 g/mol
Exact Mass482.19
IUPAC Name2-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(C2NCCC23CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC3)cc1
InChIInChI=1S/C24H29F3N2O3S/c1-22(2,30)18-9-7-17(8-10-18)21-23(11-14-28-21)12-15-29(16-13-23)33(31,32)20-6-4-3-5-19(20)24(25,26)27/h3-10,21,28,30H,11-16H2,1-2H3
InChIKeyVCHLXMZIHKPIRZ-UHFFFAOYSA-N
XLogP4.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-yl]phenyl]propan-2-ol (CID 123328529) is 2-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-yl]phenyl]propan-2-ol is CC(C)(O)c1ccc(C2NCCC23CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC3)cc1.
What is the InChIKey of 2-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-yl]phenyl]propan-2-ol?
The InChIKey is VCHLXMZIHKPIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O3S/c1-22(2,30)18-9-7-17(8-10-18)21-23(11-14-28-21)12-15-29(16-13-23)33(31,32)20-6-4-3-5-19(20)24(25,26)27/h3-10,21,28,30H,11-16H2,1-2H3.
What are the key properties of 2-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-yl]phenyl]propan-2-ol?
2-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-yl]phenyl]propan-2-ol has a molecular weight of 482.57 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-[2-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 123328529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).