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

C31H39F3N2O4 — CID 69436849

IUPAC[8-[[2-(2-methylpropoxy)phenyl]methyl]-2-(4-propylbenzoyl)-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
SMILESCCCc1ccc(C(=O)N2CCC3(CCN(Cc4ccccc4OCC(C)C)CC3)C2OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C31H39F3N2O4/c1-4-7-23-10-12-24(13-11-23)27(37)36-19-16-30(28(36)40-29(38)31(32,33)34)14-17-35(18-15-30)20-25-8-5-6-9-26(25)39-21-22(2)3/h5-6,8-13,22,28H,4,7,14-21H2,1-3H3
InChIKeyLRERDZIDOABVRV-UHFFFAOYSA-N
MW560.66 g/mol
LogP6.23
Rot. Bonds9

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

[8-[[2-(2-methylpropoxy)phenyl]methyl]-2-(4-propylbenzoyl)-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69436849) has the molecular formula C31H39F3N2O4 and a molecular weight of 560.66 g/mol. Its IUPAC name is [8-[[2-(2-methylpropoxy)phenyl]methyl]-2-(4-propylbenzoyl)-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[8-[[2-(2-methylpropoxy)phenyl]methyl]-2-(4-propylbenzoyl)-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
PubChem CID69436849
Molecular FormulaC31H39F3N2O4
Molecular Weight560.66 g/mol
Exact Mass560.29
IUPAC Name[8-[[2-(2-methylpropoxy)phenyl]methyl]-2-(4-propylbenzoyl)-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
SMILESCCCc1ccc(C(=O)N2CCC3(CCN(Cc4ccccc4OCC(C)C)CC3)C2OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C31H39F3N2O4/c1-4-7-23-10-12-24(13-11-23)27(37)36-19-16-30(28(36)40-29(38)31(32,33)34)14-17-35(18-15-30)20-25-8-5-6-9-26(25)39-21-22(2)3/h5-6,8-13,22,28H,4,7,14-21H2,1-3H3
InChIKeyLRERDZIDOABVRV-UHFFFAOYSA-N
XLogP6.23
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
[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-(4-ethylbenzoyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69439017
[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
[3-(4-chlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69439077
[2-[[2-(2-methylpropoxy)phenyl]methyl]-8-(naphthalene-1-carbonyl)-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69438502
[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
(4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 69427957
[3-[(2-phenylmethoxyphenyl)methyl]-9-(4-propan-2-yloxybenzoyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69439740
[3-[(2-ethoxyphenyl)methyl]-9-[3-(4-methylphenyl)propanoyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69442110
[3-(3,4-dichlorobenzoyl)-9-[(2-ethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 69439029
(4-tert-butylphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 69429929

Frequently Asked Questions

What is the IUPAC name of [8-[[2-(2-methylpropoxy)phenyl]methyl]-2-(4-propylbenzoyl)-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [8-[[2-(2-methylpropoxy)phenyl]methyl]-2-(4-propylbenzoyl)-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate (CID 69436849) is [8-[[2-(2-methylpropoxy)phenyl]methyl]-2-(4-propylbenzoyl)-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [8-[[2-(2-methylpropoxy)phenyl]methyl]-2-(4-propylbenzoyl)-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [8-[[2-(2-methylpropoxy)phenyl]methyl]-2-(4-propylbenzoyl)-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate is CCCc1ccc(C(=O)N2CCC3(CCN(Cc4ccccc4OCC(C)C)CC3)C2OC(=O)C(F)(F)F)cc1.
What is the InChIKey of [8-[[2-(2-methylpropoxy)phenyl]methyl]-2-(4-propylbenzoyl)-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is LRERDZIDOABVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N2O4/c1-4-7-23-10-12-24(13-11-23)27(37)36-19-16-30(28(36)40-29(38)31(32,33)34)14-17-35(18-15-30)20-25-8-5-6-9-26(25)39-21-22(2)3/h5-6,8-13,22,28H,4,7,14-21H2,1-3H3.
What are the key properties of [8-[[2-(2-methylpropoxy)phenyl]methyl]-2-(4-propylbenzoyl)-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate?
[8-[[2-(2-methylpropoxy)phenyl]methyl]-2-(4-propylbenzoyl)-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 560.66 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[[2-(2-methylpropoxy)phenyl]methyl]-2-(4-propylbenzoyl)-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69436849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).