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

C25H30FNO4 — CID 162657311

IUPAC3-cyclopropyl-3-[3-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C25H30FNO4/c1-30-20-7-8-23(26)24(14-20)27-11-9-17(10-12-27)16-31-21-4-2-3-19(13-21)22(15-25(28)29)18-5-6-18/h2-4,7-8,13-14,17-18,22H,5-6,9-12,15-16H2,1H3,(H,28,29)
InChIKeyUDMHTWIABKKSAM-UHFFFAOYSA-N
MW427.52 g/mol
LogP5.10
Rot. Bonds9

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

3-cyclopropyl-3-[3-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 162657311) has the molecular formula C25H30FNO4 and a molecular weight of 427.52 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID162657311
Molecular FormulaC25H30FNO4
Molecular Weight427.52 g/mol
Exact Mass427.22
IUPAC Name3-cyclopropyl-3-[3-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C25H30FNO4/c1-30-20-7-8-23(26)24(14-20)27-11-9-17(10-12-27)16-31-21-4-2-3-19(13-21)22(15-25(28)29)18-5-6-18/h2-4,7-8,13-14,17-18,22H,5-6,9-12,15-16H2,1H3,(H,28,29)
InChIKeyUDMHTWIABKKSAM-UHFFFAOYSA-N
XLogP5.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 162657311) is 3-cyclopropyl-3-[3-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccc(F)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[3-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is UDMHTWIABKKSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO4/c1-30-20-7-8-23(26)24(14-20)27-11-9-17(10-12-27)16-31-21-4-2-3-19(13-21)22(15-25(28)29)18-5-6-18/h2-4,7-8,13-14,17-18,22H,5-6,9-12,15-16H2,1H3,(H,28,29).
What are the key properties of 3-cyclopropyl-3-[3-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid?
3-cyclopropyl-3-[3-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 427.52 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 162657311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).