[2-(2-methoxy-4-methylsulfanylbenzoyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate

C30H37F3N2O5S — CID 69444772

IUPAC[2-(2-methoxy-4-methylsulfanylbenzoyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
SMILESCOc1cc(SC)ccc1C(=O)N1CCC2(CCN(Cc3ccccc3OCC(C)C)CC2)C1OC(=O)C(F)(F)F
InChIInChI=1S/C30H37F3N2O5S/c1-20(2)19-39-24-8-6-5-7-21(24)18-34-14-11-29(12-15-34)13-16-35(27(29)40-28(37)30(31,32)33)26(36)23-10-9-22(41-4)17-25(23)38-3/h5-10,17,20,27H,11-16,18-19H2,1-4H3
InChIKeyZDKKELHAPLTZGB-UHFFFAOYSA-N
MW594.70 g/mol
LogP6.01
Rot. Bonds9

About [2-(2-methoxy-4-methylsulfanylbenzoyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate

[2-(2-methoxy-4-methylsulfanylbenzoyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69444772) has the molecular formula C30H37F3N2O5S and a molecular weight of 594.70 g/mol. Its IUPAC name is [2-(2-methoxy-4-methylsulfanylbenzoyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(2-methoxy-4-methylsulfanylbenzoyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
PubChem CID69444772
Molecular FormulaC30H37F3N2O5S
Molecular Weight594.70 g/mol
Exact Mass594.24
IUPAC Name[2-(2-methoxy-4-methylsulfanylbenzoyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
SMILESCOc1cc(SC)ccc1C(=O)N1CCC2(CCN(Cc3ccccc3OCC(C)C)CC2)C1OC(=O)C(F)(F)F
InChIInChI=1S/C30H37F3N2O5S/c1-20(2)19-39-24-8-6-5-7-21(24)18-34-14-11-29(12-15-34)13-16-35(27(29)40-28(37)30(31,32)33)26(36)23-10-9-22(41-4)17-25(23)38-3/h5-10,17,20,27H,11-16,18-19H2,1-4H3
InChIKeyZDKKELHAPLTZGB-UHFFFAOYSA-N
XLogP6.01
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.70
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(2-methoxy-4-methylsulfanylbenzoyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[2-(4-ethylbenzoyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69441468
[8-[[2-(2-methylpropoxy)phenyl]methyl]-2-(4-propylbenzoyl)-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69436849
[2-[2-(4-chlorophenyl)acetyl]-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69437500
[8-[2-(3,4-dimethoxyphenyl)acetyl]-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69438582
[2-[[2-(2-methylpropoxy)phenyl]methyl]-8-(naphthalene-1-carbonyl)-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69438502
[9-(4-chloro-2-methoxybenzoyl)-3-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69439200
[8-(4-ethylbenzoyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69439017
(2,3-dimethoxyphenyl)-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone
CID 69429777
(2,6-dimethoxy-3-pyridinyl)-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 69436535
2-(2,5-difluorophenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 69437623
[3-(4-chlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69439077
[3-(3,4-dichlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69439029

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-methylsulfanylbenzoyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(2-methoxy-4-methylsulfanylbenzoyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate (CID 69444772) is [2-(2-methoxy-4-methylsulfanylbenzoyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(2-methoxy-4-methylsulfanylbenzoyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(2-methoxy-4-methylsulfanylbenzoyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate is COc1cc(SC)ccc1C(=O)N1CCC2(CCN(Cc3ccccc3OCC(C)C)CC2)C1OC(=O)C(F)(F)F.
What is the InChIKey of [2-(2-methoxy-4-methylsulfanylbenzoyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is ZDKKELHAPLTZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N2O5S/c1-20(2)19-39-24-8-6-5-7-21(24)18-34-14-11-29(12-15-34)13-16-35(27(29)40-28(37)30(31,32)33)26(36)23-10-9-22(41-4)17-25(23)38-3/h5-10,17,20,27H,11-16,18-19H2,1-4H3.
What are the key properties of [2-(2-methoxy-4-methylsulfanylbenzoyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate?
[2-(2-methoxy-4-methylsulfanylbenzoyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 594.70 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-methylsulfanylbenzoyl)-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69444772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).