2-[2-fluoro-4-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxymethyl]phenyl]acetic acid

C22H28FN3O4 — CID 165404521

IUPAC2-[2-fluoro-4-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxymethyl]phenyl]acetic acid
SMILESCOCc1cnc(N2CCC(CCOCc3ccc(CC(=O)O)c(F)c3)CC2)nc1
InChIInChI=1S/C22H28FN3O4/c1-29-14-18-12-24-22(25-13-18)26-7-4-16(5-8-26)6-9-30-15-17-2-3-19(11-21(27)28)20(23)10-17/h2-3,10,12-13,16H,4-9,11,14-15H2,1H3,(H,27,28)
InChIKeyMMBLXWUCMCSJPY-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.21
Rot. Bonds10

About 2-[2-fluoro-4-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxymethyl]phenyl]acetic acid

2-[2-fluoro-4-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxymethyl]phenyl]acetic acid (PubChem CID 165404521) has the molecular formula C22H28FN3O4 and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxymethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxymethyl]phenyl]acetic acid
PubChem CID165404521
Molecular FormulaC22H28FN3O4
Molecular Weight417.48 g/mol
Exact Mass417.21
IUPAC Name2-[2-fluoro-4-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxymethyl]phenyl]acetic acid
SMILESCOCc1cnc(N2CCC(CCOCc3ccc(CC(=O)O)c(F)c3)CC2)nc1
InChIInChI=1S/C22H28FN3O4/c1-29-14-18-12-24-22(25-13-18)26-7-4-16(5-8-26)6-9-30-15-17-2-3-19(11-21(27)28)20(23)10-17/h2-3,10,12-13,16H,4-9,11,14-15H2,1H3,(H,27,28)
InChIKeyMMBLXWUCMCSJPY-UHFFFAOYSA-N
XLogP3.21
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxymethyl]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxymethyl]phenyl]acetic acid (CID 165404521) is 2-[2-fluoro-4-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxymethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxymethyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxymethyl]phenyl]acetic acid is COCc1cnc(N2CCC(CCOCc3ccc(CC(=O)O)c(F)c3)CC2)nc1.
What is the InChIKey of 2-[2-fluoro-4-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxymethyl]phenyl]acetic acid?
The InChIKey is MMBLXWUCMCSJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4/c1-29-14-18-12-24-22(25-13-18)26-7-4-16(5-8-26)6-9-30-15-17-2-3-19(11-21(27)28)20(23)10-17/h2-3,10,12-13,16H,4-9,11,14-15H2,1H3,(H,27,28).
What are the key properties of 2-[2-fluoro-4-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxymethyl]phenyl]acetic acid?
2-[2-fluoro-4-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxymethyl]phenyl]acetic acid has a molecular weight of 417.48 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxymethyl]phenyl]acetic acid is sourced from PubChem (CID 165404521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).