8-(2,2-dimethylpropylsulfonyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-2,8-diazaspiro[4.5]decane

C22H33F3N2O3S — CID 123502158

IUPAC8-(2,2-dimethylpropylsulfonyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-2,8-diazaspiro[4.5]decane
SMILESCC(C)(C)CS(=O)(=O)N1CCC2(CCN(c3ccc(OCCC(F)(F)F)cc3)C2)CC1
InChIInChI=1S/C22H33F3N2O3S/c1-20(2,3)17-31(28,29)27-13-9-21(10-14-27)8-12-26(16-21)18-4-6-19(7-5-18)30-15-11-22(23,24)25/h4-7H,8-17H2,1-3H3
InChIKeyQPNKIBRRGVYMCL-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.69
Rot. Bonds6

About 8-(2,2-dimethylpropylsulfonyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-2,8-diazaspiro[4.5]decane

8-(2,2-dimethylpropylsulfonyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-2,8-diazaspiro[4.5]decane (PubChem CID 123502158) has the molecular formula C22H33F3N2O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 8-(2,2-dimethylpropylsulfonyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name8-(2,2-dimethylpropylsulfonyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-2,8-diazaspiro[4.5]decane
PubChem CID123502158
Molecular FormulaC22H33F3N2O3S
Molecular Weight462.58 g/mol
Exact Mass462.22
IUPAC Name8-(2,2-dimethylpropylsulfonyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-2,8-diazaspiro[4.5]decane
SMILESCC(C)(C)CS(=O)(=O)N1CCC2(CCN(c3ccc(OCCC(F)(F)F)cc3)C2)CC1
InChIInChI=1S/C22H33F3N2O3S/c1-20(2,3)17-31(28,29)27-13-9-21(10-14-27)8-12-26(16-21)18-4-6-19(7-5-18)30-15-11-22(23,24)25/h4-7H,8-17H2,1-3H3
InChIKeyQPNKIBRRGVYMCL-UHFFFAOYSA-N
XLogP4.69
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2,2-dimethylpropylsulfonyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-2,8-diazaspiro[4.5]decane?
The IUPAC name of 8-(2,2-dimethylpropylsulfonyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-2,8-diazaspiro[4.5]decane (CID 123502158) is 8-(2,2-dimethylpropylsulfonyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 8-(2,2-dimethylpropylsulfonyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 8-(2,2-dimethylpropylsulfonyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-2,8-diazaspiro[4.5]decane is CC(C)(C)CS(=O)(=O)N1CCC2(CCN(c3ccc(OCCC(F)(F)F)cc3)C2)CC1.
What is the InChIKey of 8-(2,2-dimethylpropylsulfonyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-2,8-diazaspiro[4.5]decane?
The InChIKey is QPNKIBRRGVYMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N2O3S/c1-20(2,3)17-31(28,29)27-13-9-21(10-14-27)8-12-26(16-21)18-4-6-19(7-5-18)30-15-11-22(23,24)25/h4-7H,8-17H2,1-3H3.
What are the key properties of 8-(2,2-dimethylpropylsulfonyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-2,8-diazaspiro[4.5]decane?
8-(2,2-dimethylpropylsulfonyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-2,8-diazaspiro[4.5]decane has a molecular weight of 462.58 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-dimethylpropylsulfonyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 123502158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).