3-[5-[4-[(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid

C31H35F2NO4 — CID 177032087

IUPAC3-[5-[4-[(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
SMILESCOc1cc(CN2CCC3(CC2)CCC(F)(F)C3)cc(OC)c1-c1cccc2c(CCC(=O)O)cccc12
InChIInChI=1S/C31H35F2NO4/c1-37-26-17-21(19-34-15-13-30(14-16-34)11-12-31(32,33)20-30)18-27(38-2)29(26)25-8-4-6-23-22(9-10-28(35)36)5-3-7-24(23)25/h3-8,17-18H,9-16,19-20H2,1-2H3,(H,35,36)
InChIKeyANHWFJHCLHCHAL-UHFFFAOYSA-N
MW523.62 g/mol
LogP6.94
Rot. Bonds8

About 3-[5-[4-[(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid

3-[5-[4-[(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid (PubChem CID 177032087) has the molecular formula C31H35F2NO4 and a molecular weight of 523.62 g/mol. Its IUPAC name is 3-[5-[4-[(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[4-[(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
PubChem CID177032087
Molecular FormulaC31H35F2NO4
Molecular Weight523.62 g/mol
Exact Mass523.25
IUPAC Name3-[5-[4-[(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
SMILESCOc1cc(CN2CCC3(CC2)CCC(F)(F)C3)cc(OC)c1-c1cccc2c(CCC(=O)O)cccc12
InChIInChI=1S/C31H35F2NO4/c1-37-26-17-21(19-34-15-13-30(14-16-34)11-12-31(32,33)20-30)18-27(38-2)29(26)25-8-4-6-23-22(9-10-28(35)36)5-3-7-24(23)25/h3-8,17-18H,9-16,19-20H2,1-2H3,(H,35,36)
InChIKeyANHWFJHCLHCHAL-UHFFFAOYSA-N
XLogP6.94
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.62
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-[4-(6-azaspiro[2.5]octan-6-ylmethyl)-2,6-diethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177031880
1-(1,4-dioxaspiro[4.5]decan-8-ylamino)cyclopropane-1-carboxamide;3-[5-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032999
3-[5-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170588946
3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177031949
3-[5-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid;2-fluoro-6-methylbenzamide
CID 177032516
4-(1,1-difluoroethyl)-1-(2,2-difluoropropyl)-N-ethylpiperidine-4-carboxamide;3-[5-[4-[(2-ethyl-4-fluoro-4-methylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032653
3-[5-[4-[(3-fluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032355
(Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[2,6-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]propanoic acid
CID 177031767
3-[5-[4-[(Z)-2-[ethyl(methyl)amino]but-2-enyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032511
1-[2-[3,5-dimethoxy-4-(5-propylnaphthalen-1-yl)phenyl]ethyl]-4-(fluoromethyl)-4-methylpiperidine
CID 177032141
1'-(2,2-difluoropropyl)-4-fluoro-6-methylidenespiro[1,2-diazabicyclo[2.2.0]hexane-5,4'-piperidine];3-[5-[4-[(6-fluoro-2-azaspiro[3.3]heptan-2-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032835
3-[5-[2-methoxy-5-(2-piperidin-1-ylethyl)phenyl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide
CID 170588650

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[5-[4-[(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid (CID 177032087) is 3-[5-[4-[(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[4-[(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[4-[(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid is COc1cc(CN2CCC3(CC2)CCC(F)(F)C3)cc(OC)c1-c1cccc2c(CCC(=O)O)cccc12.
What is the InChIKey of 3-[5-[4-[(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
The InChIKey is ANHWFJHCLHCHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2NO4/c1-37-26-17-21(19-34-15-13-30(14-16-34)11-12-31(32,33)20-30)18-27(38-2)29(26)25-8-4-6-23-22(9-10-28(35)36)5-3-7-24(23)25/h3-8,17-18H,9-16,19-20H2,1-2H3,(H,35,36).
What are the key properties of 3-[5-[4-[(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
3-[5-[4-[(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid has a molecular weight of 523.62 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 177032087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).