3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid

C27H30FNO4 — CID 177031949

IUPAC3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
SMILESCOc1ccc(CN2CCC(F)CC2)c(OC)c1-c1cccc2c(CCC(=O)O)cccc12
InChIInChI=1S/C27H30FNO4/c1-32-24-11-9-19(17-29-15-13-20(28)14-16-29)27(33-2)26(24)23-8-4-6-21-18(10-12-25(30)31)5-3-7-22(21)23/h3-9,11,20H,10,12-17H2,1-2H3,(H,30,31)
InChIKeyCQJOBPLNPRMZPX-UHFFFAOYSA-N
MW451.54 g/mol
LogP5.48
Rot. Bonds8

About 3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid

3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid (PubChem CID 177031949) has the molecular formula C27H30FNO4 and a molecular weight of 451.54 g/mol. Its IUPAC name is 3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
PubChem CID177031949
Molecular FormulaC27H30FNO4
Molecular Weight451.54 g/mol
Exact Mass451.22
IUPAC Name3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
SMILESCOc1ccc(CN2CCC(F)CC2)c(OC)c1-c1cccc2c(CCC(=O)O)cccc12
InChIInChI=1S/C27H30FNO4/c1-32-24-11-9-19(17-29-15-13-20(28)14-16-29)27(33-2)26(24)23-8-4-6-21-18(10-12-25(30)31)5-3-7-22(21)23/h3-9,11,20H,10,12-17H2,1-2H3,(H,30,31)
InChIKeyCQJOBPLNPRMZPX-UHFFFAOYSA-N
XLogP5.48
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170588946
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-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177033028
(Z)-3-[3-(1-aminoethenyl)-2-fluoro-4-methylphenyl]-4-iminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032720
3-[[2,4-dimethoxy-3-(5-propylnaphthalen-1-yl)phenyl]methyl]-6,6-difluoro-3-azabicyclo[3.1.1]heptane
CID 177032459
1-[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylphenyl]ethenamine;3-[5-[2,6-dimethoxy-3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]naphthalen-1-yl]propanoic acid
CID 177031901
3-[5-(3-cyclobutyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine
CID 177032926
3-[5-[4-[(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032087
3-[5-[4-(6-azaspiro[2.5]octan-6-ylmethyl)-2,6-diethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177031880
1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-4-amine
CID 67702775
3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid
CID 170587901
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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid (CID 177031949) is 3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid is COc1ccc(CN2CCC(F)CC2)c(OC)c1-c1cccc2c(CCC(=O)O)cccc12.
What is the InChIKey of 3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
The InChIKey is CQJOBPLNPRMZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO4/c1-32-24-11-9-19(17-29-15-13-20(28)14-16-29)27(33-2)26(24)23-8-4-6-21-18(10-12-25(30)31)5-3-7-22(21)23/h3-9,11,20H,10,12-17H2,1-2H3,(H,30,31).
What are the key properties of 3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid has a molecular weight of 451.54 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 177031949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).