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

C26H28FNO3 — CID 177032355

IUPAC3-[5-[4-[(3-fluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid
SMILESCOc1cc(CN2CCCC(F)C2)ccc1-c1cccc2c(CCC(=O)O)cccc12
InChIInChI=1S/C26H28FNO3/c1-31-25-15-18(16-28-14-4-6-20(27)17-28)10-12-24(25)23-9-3-7-21-19(11-13-26(29)30)5-2-8-22(21)23/h2-3,5,7-10,12,15,20H,4,6,11,13-14,16-17H2,1H3,(H,29,30)
InChIKeyQULUZEVYXCGUNB-UHFFFAOYSA-N
MW421.51 g/mol
LogP5.47
Rot. Bonds7

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

3-[5-[4-[(3-fluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid (PubChem CID 177032355) has the molecular formula C26H28FNO3 and a molecular weight of 421.51 g/mol. Its IUPAC name is 3-[5-[4-[(3-fluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[4-[(3-fluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid
PubChem CID177032355
Molecular FormulaC26H28FNO3
Molecular Weight421.51 g/mol
Exact Mass421.21
IUPAC Name3-[5-[4-[(3-fluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid
SMILESCOc1cc(CN2CCCC(F)C2)ccc1-c1cccc2c(CCC(=O)O)cccc12
InChIInChI=1S/C26H28FNO3/c1-31-25-15-18(16-28-14-4-6-20(27)17-28)10-12-24(25)23-9-3-7-21-19(11-13-26(29)30)5-2-8-22(21)23/h2-3,5,7-10,12,15,20H,4,6,11,13-14,16-17H2,1H3,(H,29,30)
InChIKeyQULUZEVYXCGUNB-UHFFFAOYSA-N
XLogP5.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.51
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177031949
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-[4-[(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032087
2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid
CID 62689773
3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid
CID 170587901
3-[5-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170588946
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
1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone
CID 95888911
2-[2-methoxy-4-[[(3R)-3-methoxypiperidin-1-yl]methyl]phenoxy]acetic acid
CID 125443053
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
(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
5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid
CID 77090885

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(3-fluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[5-[4-[(3-fluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid (CID 177032355) is 3-[5-[4-[(3-fluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[4-[(3-fluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[4-[(3-fluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid is COc1cc(CN2CCCC(F)C2)ccc1-c1cccc2c(CCC(=O)O)cccc12.
What is the InChIKey of 3-[5-[4-[(3-fluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid?
The InChIKey is QULUZEVYXCGUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO3/c1-31-25-15-18(16-28-14-4-6-20(27)17-28)10-12-24(25)23-9-3-7-21-19(11-13-26(29)30)5-2-8-22(21)23/h2-3,5,7-10,12,15,20H,4,6,11,13-14,16-17H2,1H3,(H,29,30).
What are the key properties of 3-[5-[4-[(3-fluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid?
3-[5-[4-[(3-fluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid has a molecular weight of 421.51 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(3-fluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 177032355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).