3-cyclopropyl-3-[2-[[1-[2-(2-fluoro-2-methylpropoxy)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid

C28H37FN2O5 — CID 146337248

IUPAC3-cyclopropyl-3-[2-[[1-[2-(2-fluoro-2-methylpropoxy)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1ccc(OCC(C)(C)F)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C28H37FN2O5/c1-28(2,29)18-36-25-7-6-22(34-3)15-24(25)31-12-9-19(10-13-31)17-35-26-14-21(8-11-30-26)23(16-27(32)33)20-4-5-20/h6-8,11,14-15,19-20,23H,4-5,9-10,12-13,16-18H2,1-3H3,(H,32,33)
InChIKeyCPNCPTADBSLMQJ-UHFFFAOYSA-N
MW500.61 g/mol
LogP5.48
Rot. Bonds12

About 3-cyclopropyl-3-[2-[[1-[2-(2-fluoro-2-methylpropoxy)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid

3-cyclopropyl-3-[2-[[1-[2-(2-fluoro-2-methylpropoxy)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (PubChem CID 146337248) has the molecular formula C28H37FN2O5 and a molecular weight of 500.61 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[[1-[2-(2-fluoro-2-methylpropoxy)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-[[1-[2-(2-fluoro-2-methylpropoxy)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
PubChem CID146337248
Molecular FormulaC28H37FN2O5
Molecular Weight500.61 g/mol
Exact Mass500.27
IUPAC Name3-cyclopropyl-3-[2-[[1-[2-(2-fluoro-2-methylpropoxy)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1ccc(OCC(C)(C)F)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C28H37FN2O5/c1-28(2,29)18-36-25-7-6-22(34-3)15-24(25)31-12-9-19(10-13-31)17-35-26-14-21(8-11-30-26)23(16-27(32)33)20-4-5-20/h6-8,11,14-15,19-20,23H,4-5,9-10,12-13,16-18H2,1-3H3,(H,32,33)
InChIKeyCPNCPTADBSLMQJ-UHFFFAOYSA-N
XLogP5.48
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-cyclopropyl-3-[2-[[1-[2-(2-fluoro-2-methylpropoxy)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid with MolForge

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Related Compounds

3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxycarbonyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 176905054
3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxymethyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 146337292
3-[2-[[1-[2-[cyclobutyl(2,2,2-trifluoroethyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid
CID 121294644
3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(4-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294362
3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxycarbonylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 176905048
3-[2-[[1-[2-[cyclopropen-1-yl(2,2,3,3-tetrafluoropropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid
CID 162569571
3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[[2-methyl-2-(2,2,2-trifluoroethoxy)propyl]-pyridin-2-ylcarbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294617
(3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294265
3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294417
3-cyclopropyl-3-[2-[[1-[2-[(4-cyclopropylpyrimidin-2-yl)-(2,2-dimethylpropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294518
3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[propan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294793
(3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 90479828

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-[[1-[2-(2-fluoro-2-methylpropoxy)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-[[1-[2-(2-fluoro-2-methylpropoxy)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (CID 146337248) is 3-cyclopropyl-3-[2-[[1-[2-(2-fluoro-2-methylpropoxy)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-[[1-[2-(2-fluoro-2-methylpropoxy)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-[[1-[2-(2-fluoro-2-methylpropoxy)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is COc1ccc(OCC(C)(C)F)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[2-[[1-[2-(2-fluoro-2-methylpropoxy)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The InChIKey is CPNCPTADBSLMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN2O5/c1-28(2,29)18-36-25-7-6-22(34-3)15-24(25)31-12-9-19(10-13-31)17-35-26-14-21(8-11-30-26)23(16-27(32)33)20-4-5-20/h6-8,11,14-15,19-20,23H,4-5,9-10,12-13,16-18H2,1-3H3,(H,32,33).
What are the key properties of 3-cyclopropyl-3-[2-[[1-[2-(2-fluoro-2-methylpropoxy)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
3-cyclopropyl-3-[2-[[1-[2-(2-fluoro-2-methylpropoxy)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid has a molecular weight of 500.61 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[2-[[1-[2-(2-fluoro-2-methylpropoxy)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 146337248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).