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

C29H34ClF3N2O4 — CID 69437500

IUPAC[2-[2-(4-chlorophenyl)acetyl]-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
SMILESCC(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)Cc1ccc(Cl)cc1)C2OC(=O)C(F)(F)F
InChIInChI=1S/C29H34ClF3N2O4/c1-20(2)19-38-24-6-4-3-5-22(24)18-34-14-11-28(12-15-34)13-16-35(26(28)39-27(37)29(31,32)33)25(36)17-21-7-9-23(30)10-8-21/h3-10,20,26H,11-19H2,1-2H3
InChIKeyDUSBRZJCKXLONY-UHFFFAOYSA-N
MW567.05 g/mol
LogP5.86
Rot. Bonds8

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

[2-[2-(4-chlorophenyl)acetyl]-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69437500) has the molecular formula C29H34ClF3N2O4 and a molecular weight of 567.05 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)acetyl]-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)acetyl]-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
PubChem CID69437500
Molecular FormulaC29H34ClF3N2O4
Molecular Weight567.05 g/mol
Exact Mass566.22
IUPAC Name[2-[2-(4-chlorophenyl)acetyl]-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
SMILESCC(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)Cc1ccc(Cl)cc1)C2OC(=O)C(F)(F)F
InChIInChI=1S/C29H34ClF3N2O4/c1-20(2)19-38-24-6-4-3-5-22(24)18-34-14-11-28(12-15-34)13-16-35(26(28)39-27(37)29(31,32)33)25(36)17-21-7-9-23(30)10-8-21/h3-10,20,26H,11-19H2,1-2H3
InChIKeyDUSBRZJCKXLONY-UHFFFAOYSA-N
XLogP5.86
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.05
LogP ≤ 55.86
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
[8-[[2-(2-methylpropoxy)phenyl]methyl]-2-(4-propylbenzoyl)-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69436849
2-(4-chlorophenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 69429885
[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
[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
[8-(4-ethylbenzoyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate
CID 69439017
(4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 69427957
1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 69429169
[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
2-(2,4-dichlorophenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 69443394
2-(3,5-dimethylphenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 69438508

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)acetyl]-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [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) is [2-[2-(4-chlorophenyl)acetyl]-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-(4-chlorophenyl)acetyl]-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[2-(4-chlorophenyl)acetyl]-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate is CC(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)Cc1ccc(Cl)cc1)C2OC(=O)C(F)(F)F.
What is the InChIKey of [2-[2-(4-chlorophenyl)acetyl]-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is DUSBRZJCKXLONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF3N2O4/c1-20(2)19-38-24-6-4-3-5-22(24)18-34-14-11-28(12-15-34)13-16-35(26(28)39-27(37)29(31,32)33)25(36)17-21-7-9-23(30)10-8-21/h3-10,20,26H,11-19H2,1-2H3.
What are the key properties of [2-[2-(4-chlorophenyl)acetyl]-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate?
[2-[2-(4-chlorophenyl)acetyl]-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 567.05 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)acetyl]-8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69437500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).