8-(3,3-diphenylpropyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one

C31H33F3N2OS — CID 11191923

IUPAC8-(3,3-diphenylpropyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1N(Cc2ccc(SC(F)(F)F)cc2)CCC12CCN(CCC(c1ccccc1)c1ccccc1)CC2
InChIInChI=1S/C31H33F3N2OS/c32-31(33,34)38-27-13-11-24(12-14-27)23-36-22-18-30(29(36)37)16-20-35(21-17-30)19-15-28(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,28H,15-23H2
InChIKeyJUJAOUARWQDGMB-UHFFFAOYSA-N
MW538.68 g/mol
LogP7.34
Rot. Bonds8

About 8-(3,3-diphenylpropyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one

8-(3,3-diphenylpropyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 11191923) has the molecular formula C31H33F3N2OS and a molecular weight of 538.68 g/mol. Its IUPAC name is 8-(3,3-diphenylpropyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-(3,3-diphenylpropyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID11191923
Molecular FormulaC31H33F3N2OS
Molecular Weight538.68 g/mol
Exact Mass538.23
IUPAC Name8-(3,3-diphenylpropyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1N(Cc2ccc(SC(F)(F)F)cc2)CCC12CCN(CCC(c1ccccc1)c1ccccc1)CC2
InChIInChI=1S/C31H33F3N2OS/c32-31(33,34)38-27-13-11-24(12-14-27)23-36-22-18-30(29(36)37)16-20-35(21-17-30)19-15-28(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,28H,15-23H2
InChIKeyJUJAOUARWQDGMB-UHFFFAOYSA-N
XLogP7.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(3,3-diphenylpropyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-(3,3-diphenylpropyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one (CID 11191923) is 8-(3,3-diphenylpropyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-(3,3-diphenylpropyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-(3,3-diphenylpropyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one is O=C1N(Cc2ccc(SC(F)(F)F)cc2)CCC12CCN(CCC(c1ccccc1)c1ccccc1)CC2.
What is the InChIKey of 8-(3,3-diphenylpropyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is JUJAOUARWQDGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N2OS/c32-31(33,34)38-27-13-11-24(12-14-27)23-36-22-18-30(29(36)37)16-20-35(21-17-30)19-15-28(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,28H,15-23H2.
What are the key properties of 8-(3,3-diphenylpropyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
8-(3,3-diphenylpropyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 538.68 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3-diphenylpropyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 11191923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).