2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-[4-(1-hydroxyethyl)phenyl]acetamide

C22H28FN3O3 — CID 11509590

IUPAC2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-[4-(1-hydroxyethyl)phenyl]acetamide
SMILESCC(O)c1ccc(NC(=O)CN2CCC(Nc3ccc(F)cc3CO)CC2)cc1
InChIInChI=1S/C22H28FN3O3/c1-15(28)16-2-5-19(6-3-16)25-22(29)13-26-10-8-20(9-11-26)24-21-7-4-18(23)12-17(21)14-27/h2-7,12,15,20,24,27-28H,8-11,13-14H2,1H3,(H,25,29)
InChIKeyIYLLCFHBLOWROV-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.89
Rot. Bonds7

About 2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-[4-(1-hydroxyethyl)phenyl]acetamide

2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-[4-(1-hydroxyethyl)phenyl]acetamide (PubChem CID 11509590) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is 2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-[4-(1-hydroxyethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-[4-(1-hydroxyethyl)phenyl]acetamide
PubChem CID11509590
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-[4-(1-hydroxyethyl)phenyl]acetamide
SMILESCC(O)c1ccc(NC(=O)CN2CCC(Nc3ccc(F)cc3CO)CC2)cc1
InChIInChI=1S/C22H28FN3O3/c1-15(28)16-2-5-19(6-3-16)25-22(29)13-26-10-8-20(9-11-26)24-21-7-4-18(23)12-17(21)14-27/h2-7,12,15,20,24,27-28H,8-11,13-14H2,1H3,(H,25,29)
InChIKeyIYLLCFHBLOWROV-UHFFFAOYSA-N
XLogP2.89
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-[4-(1-hydroxyethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-[4-(1-hydroxyethyl)phenyl]acetamide (CID 11509590) is 2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-[4-(1-hydroxyethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-[4-(1-hydroxyethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-[4-(1-hydroxyethyl)phenyl]acetamide is CC(O)c1ccc(NC(=O)CN2CCC(Nc3ccc(F)cc3CO)CC2)cc1.
What is the InChIKey of 2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-[4-(1-hydroxyethyl)phenyl]acetamide?
The InChIKey is IYLLCFHBLOWROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-15(28)16-2-5-19(6-3-16)25-22(29)13-26-10-8-20(9-11-26)24-21-7-4-18(23)12-17(21)14-27/h2-7,12,15,20,24,27-28H,8-11,13-14H2,1H3,(H,25,29).
What are the key properties of 2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-[4-(1-hydroxyethyl)phenyl]acetamide?
2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-[4-(1-hydroxyethyl)phenyl]acetamide has a molecular weight of 401.48 g/mol, XLogP of 2.89, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-fluoro-2-(hydroxymethyl)anilino]piperidin-1-yl]-N-[4-(1-hydroxyethyl)phenyl]acetamide is sourced from PubChem (CID 11509590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).