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

C22H20F6N2O6S — CID 56602662

IUPAC6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1N(c2ccc(OC(F)(F)F)cc2)CCC12CCN(S(=O)(=O)c1ccccc1OC(F)(F)F)CC2O
InChIInChI=1S/C22H20F6N2O6S/c23-21(24,25)35-15-7-5-14(6-8-15)30-12-10-20(19(30)32)9-11-29(13-18(20)31)37(33,34)17-4-2-1-3-16(17)36-22(26,27)28/h1-8,18,31H,9-13H2
InChIKeyGWDCJYAPKYWVQE-UHFFFAOYSA-N
MW554.47 g/mol
LogP3.66
Rot. Bonds5

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

6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 56602662) has the molecular formula C22H20F6N2O6S and a molecular weight of 554.47 g/mol. Its IUPAC name is 6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one
PubChem CID56602662
Molecular FormulaC22H20F6N2O6S
Molecular Weight554.47 g/mol
Exact Mass554.09
IUPAC Name6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1N(c2ccc(OC(F)(F)F)cc2)CCC12CCN(S(=O)(=O)c1ccccc1OC(F)(F)F)CC2O
InChIInChI=1S/C22H20F6N2O6S/c23-21(24,25)35-15-7-5-14(6-8-15)30-12-10-20(19(30)32)9-11-29(13-18(20)31)37(33,34)17-4-2-1-3-16(17)36-22(26,27)28/h1-8,18,31H,9-13H2
InChIKeyGWDCJYAPKYWVQE-UHFFFAOYSA-N
XLogP3.66
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one (CID 56602662) is 6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one is O=C1N(c2ccc(OC(F)(F)F)cc2)CCC12CCN(S(=O)(=O)c1ccccc1OC(F)(F)F)CC2O.
What is the InChIKey of 6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is GWDCJYAPKYWVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N2O6S/c23-21(24,25)35-15-7-5-14(6-8-15)30-12-10-20(19(30)32)9-11-29(13-18(20)31)37(33,34)17-4-2-1-3-16(17)36-22(26,27)28/h1-8,18,31H,9-13H2.
What are the key properties of 6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one?
6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 554.47 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-[4-(trifluoromethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 56602662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).