2-[3-(4-fluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone

C28H28FN3O3 — CID 160502091

IUPAC2-[3-(4-fluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
SMILESCc1cc(C2=NCc3ccc(C(=O)CN4CCCC(CO)(Oc5ccc(F)cc5)C4)cc32)ccn1
InChIInChI=1S/C28H28FN3O3/c1-19-13-21(9-11-30-19)27-25-14-20(3-4-22(25)15-31-27)26(34)16-32-12-2-10-28(17-32,18-33)35-24-7-5-23(29)6-8-24/h3-9,11,13-14,33H,2,10,12,15-18H2,1H3
InChIKeyQRXOXJYYRXDUKT-UHFFFAOYSA-N
MW473.55 g/mol
LogP3.97
Rot. Bonds7

About 2-[3-(4-fluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone

2-[3-(4-fluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone (PubChem CID 160502091) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-[3-(4-fluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone.

Molecular Properties

Compound Name2-[3-(4-fluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
PubChem CID160502091
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name2-[3-(4-fluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
SMILESCc1cc(C2=NCc3ccc(C(=O)CN4CCCC(CO)(Oc5ccc(F)cc5)C4)cc32)ccn1
InChIInChI=1S/C28H28FN3O3/c1-19-13-21(9-11-30-19)27-25-14-20(3-4-22(25)15-31-27)26(34)16-32-12-2-10-28(17-32,18-33)35-24-7-5-23(29)6-8-24/h3-9,11,13-14,33H,2,10,12,15-18H2,1H3
InChIKeyQRXOXJYYRXDUKT-UHFFFAOYSA-N
XLogP3.97
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
The IUPAC name of 2-[3-(4-fluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone (CID 160502091) is 2-[3-(4-fluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone.
What is the SMILES notation for 2-[3-(4-fluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
The canonical SMILES for 2-[3-(4-fluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone is Cc1cc(C2=NCc3ccc(C(=O)CN4CCCC(CO)(Oc5ccc(F)cc5)C4)cc32)ccn1.
What is the InChIKey of 2-[3-(4-fluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
The InChIKey is QRXOXJYYRXDUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-19-13-21(9-11-30-19)27-25-14-20(3-4-22(25)15-31-27)26(34)16-32-12-2-10-28(17-32,18-33)35-24-7-5-23(29)6-8-24/h3-9,11,13-14,33H,2,10,12,15-18H2,1H3.
What are the key properties of 2-[3-(4-fluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
2-[3-(4-fluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone has a molecular weight of 473.55 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone is sourced from PubChem (CID 160502091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).