2-[2-fluoro-4-[2-[2-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid

C22H28FN3O5 — CID 70819139

IUPAC2-[2-fluoro-4-[2-[2-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid
SMILESCOCc1noc(N2CCC(C3CC3CCOc3ccc(CC(=O)O)c(F)c3)CC2)n1
InChIInChI=1S/C22H28FN3O5/c1-29-13-20-24-22(31-25-20)26-7-4-14(5-8-26)18-10-15(18)6-9-30-17-3-2-16(11-21(27)28)19(23)12-17/h2-3,12,14-15,18H,4-11,13H2,1H3,(H,27,28)
InChIKeyJEZIAVVQTMFBSM-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.30
Rot. Bonds10

About 2-[2-fluoro-4-[2-[2-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid

2-[2-fluoro-4-[2-[2-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid (PubChem CID 70819139) has the molecular formula C22H28FN3O5 and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[2-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[2-[2-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid
PubChem CID70819139
Molecular FormulaC22H28FN3O5
Molecular Weight433.48 g/mol
Exact Mass433.20
IUPAC Name2-[2-fluoro-4-[2-[2-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid
SMILESCOCc1noc(N2CCC(C3CC3CCOc3ccc(CC(=O)O)c(F)c3)CC2)n1
InChIInChI=1S/C22H28FN3O5/c1-29-13-20-24-22(31-25-20)26-7-4-14(5-8-26)18-10-15(18)6-9-30-17-3-2-16(11-21(27)28)19(23)12-17/h2-3,12,14-15,18H,4-11,13H2,1H3,(H,27,28)
InChIKeyJEZIAVVQTMFBSM-UHFFFAOYSA-N
XLogP3.30
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[2-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[2-[2-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid (CID 70819139) is 2-[2-fluoro-4-[2-[2-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[2-[2-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[2-[2-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid is COCc1noc(N2CCC(C3CC3CCOc3ccc(CC(=O)O)c(F)c3)CC2)n1.
What is the InChIKey of 2-[2-fluoro-4-[2-[2-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid?
The InChIKey is JEZIAVVQTMFBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O5/c1-29-13-20-24-22(31-25-20)26-7-4-14(5-8-26)18-10-15(18)6-9-30-17-3-2-16(11-21(27)28)19(23)12-17/h2-3,12,14-15,18H,4-11,13H2,1H3,(H,27,28).
What are the key properties of 2-[2-fluoro-4-[2-[2-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid?
2-[2-fluoro-4-[2-[2-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid has a molecular weight of 433.48 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[2-[2-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 70819139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).