(4-methoxyphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid

C29H37F3N2O5 — CID 69437335

IUPAC(4-methoxyphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)N2CCC3(CCN(Cc4ccccc4OCC(C)C)C3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H36N2O3.C2HF3O2/c1-21(2)19-32-25-7-5-4-6-23(25)18-28-15-12-27(20-28)13-16-29(17-14-27)26(30)22-8-10-24(31-3)11-9-22;3-2(4,5)1(6)7/h4-11,21H,12-20H2,1-3H3;(H,6,7)
InChIKeyFPNQNZXAWKRRAX-UHFFFAOYSA-N
MW550.62 g/mol
LogP5.49
Rot. Bonds7

About (4-methoxyphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid

(4-methoxyphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 69437335) has the molecular formula C29H37F3N2O5 and a molecular weight of 550.62 g/mol. Its IUPAC name is (4-methoxyphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-methoxyphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID69437335
Molecular FormulaC29H37F3N2O5
Molecular Weight550.62 g/mol
Exact Mass550.27
IUPAC Name(4-methoxyphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)N2CCC3(CCN(Cc4ccccc4OCC(C)C)C3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H36N2O3.C2HF3O2/c1-21(2)19-32-25-7-5-4-6-23(25)18-28-15-12-27(20-28)13-16-29(17-14-27)26(30)22-8-10-24(31-3)11-9-22;3-2(4,5)1(6)7/h4-11,21H,12-20H2,1-3H3;(H,6,7)
InChIKeyFPNQNZXAWKRRAX-UHFFFAOYSA-N
XLogP5.49
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6-methoxynaphthalen-2-yl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 69439044
(4-tert-butylphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 69429929
(6-methoxynaphthalen-2-yl)-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone
CID 69428040
(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
[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-[3-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid
CID 87834411
(4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 69427957
1-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-nitrophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 69440805
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
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
[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone
CID 69429871
2-(3,4-dimethoxyphenyl)-1-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 69429779
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

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-methoxyphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid (CID 69437335) is (4-methoxyphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-methoxyphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-methoxyphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid is COc1ccc(C(=O)N2CCC3(CCN(Cc4ccccc4OCC(C)C)C3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-methoxyphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is FPNQNZXAWKRRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3.C2HF3O2/c1-21(2)19-32-25-7-5-4-6-23(25)18-28-15-12-27(20-28)13-16-29(17-14-27)26(30)22-8-10-24(31-3)11-9-22;3-2(4,5)1(6)7/h4-11,21H,12-20H2,1-3H3;(H,6,7).
What are the key properties of (4-methoxyphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
(4-methoxyphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 550.62 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69437335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).