6-hydroxy-8-(2-methylpropylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one

C19H25F3N2O5S — CID 56602664

IUPAC6-hydroxy-8-(2-methylpropylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCC(C)CS(=O)(=O)N1CCC2(CCN(c3ccc(OC(F)(F)F)cc3)C2=O)C(O)C1
InChIInChI=1S/C19H25F3N2O5S/c1-13(2)12-30(27,28)23-9-7-18(16(25)11-23)8-10-24(17(18)26)14-3-5-15(6-4-14)29-19(20,21)22/h3-6,13,16,25H,7-12H2,1-2H3
InChIKeyKOIJWZIZWUHLRB-UHFFFAOYSA-N
MW450.48 g/mol
LogP2.36
Rot. Bonds5

About 6-hydroxy-8-(2-methylpropylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one

6-hydroxy-8-(2-methylpropylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 56602664) has the molecular formula C19H25F3N2O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is 6-hydroxy-8-(2-methylpropylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name6-hydroxy-8-(2-methylpropylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID56602664
Molecular FormulaC19H25F3N2O5S
Molecular Weight450.48 g/mol
Exact Mass450.14
IUPAC Name6-hydroxy-8-(2-methylpropylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCC(C)CS(=O)(=O)N1CCC2(CCN(c3ccc(OC(F)(F)F)cc3)C2=O)C(O)C1
InChIInChI=1S/C19H25F3N2O5S/c1-13(2)12-30(27,28)23-9-7-18(16(25)11-23)8-10-24(17(18)26)14-3-5-15(6-4-14)29-19(20,21)22/h3-6,13,16,25H,7-12H2,1-2H3
InChIKeyKOIJWZIZWUHLRB-UHFFFAOYSA-N
XLogP2.36
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-8-(2-methylpropylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 6-hydroxy-8-(2-methylpropylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one (CID 56602664) is 6-hydroxy-8-(2-methylpropylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 6-hydroxy-8-(2-methylpropylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 6-hydroxy-8-(2-methylpropylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one is CC(C)CS(=O)(=O)N1CCC2(CCN(c3ccc(OC(F)(F)F)cc3)C2=O)C(O)C1.
What is the InChIKey of 6-hydroxy-8-(2-methylpropylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is KOIJWZIZWUHLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O5S/c1-13(2)12-30(27,28)23-9-7-18(16(25)11-23)8-10-24(17(18)26)14-3-5-15(6-4-14)29-19(20,21)22/h3-6,13,16,25H,7-12H2,1-2H3.
What are the key properties of 6-hydroxy-8-(2-methylpropylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
6-hydroxy-8-(2-methylpropylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 450.48 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-8-(2-methylpropylsulfonyl)-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 56602664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).