2-(4-ethynylphenoxy)-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-oxopropyl]piperidin-4-yl]acetamide

C25H27FN2O4 — CID 163557537

IUPAC2-(4-ethynylphenoxy)-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-oxopropyl]piperidin-4-yl]acetamide
SMILESC#Cc1ccc(OCC(=O)NC2CCN(CC(=O)COc3ccc(C)c(F)c3)CC2)cc1
InChIInChI=1S/C25H27FN2O4/c1-3-19-5-8-22(9-6-19)32-17-25(30)27-20-10-12-28(13-11-20)15-21(29)16-31-23-7-4-18(2)24(26)14-23/h1,4-9,14,20H,10-13,15-17H2,2H3,(H,27,30)
InChIKeyPCTHMKFOXYDZKM-UHFFFAOYSA-N
MW438.50 g/mol
LogP2.72
Rot. Bonds9

About 2-(4-ethynylphenoxy)-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-oxopropyl]piperidin-4-yl]acetamide

2-(4-ethynylphenoxy)-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-oxopropyl]piperidin-4-yl]acetamide (PubChem CID 163557537) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is 2-(4-ethynylphenoxy)-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-oxopropyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-ethynylphenoxy)-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-oxopropyl]piperidin-4-yl]acetamide
PubChem CID163557537
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name2-(4-ethynylphenoxy)-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-oxopropyl]piperidin-4-yl]acetamide
SMILESC#Cc1ccc(OCC(=O)NC2CCN(CC(=O)COc3ccc(C)c(F)c3)CC2)cc1
InChIInChI=1S/C25H27FN2O4/c1-3-19-5-8-22(9-6-19)32-17-25(30)27-20-10-12-28(13-11-20)15-21(29)16-31-23-7-4-18(2)24(26)14-23/h1,4-9,14,20H,10-13,15-17H2,2H3,(H,27,30)
InChIKeyPCTHMKFOXYDZKM-UHFFFAOYSA-N
XLogP2.72
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-2-(4-ethynylphenoxy)acetamide
CID 90446748
2-(4-chlorophenoxy)-N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 108554325
N-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-2-(3,4-dimethylphenoxy)acetamide
CID 108552999
N-cyclohexyl-2-(3,4-difluorophenoxy)acetamide
CID 78767908
2-(3,5-difluorophenoxy)-N-(1-ethylpiperidin-4-yl)acetamide
CID 126804707
6-chloro-N-[1-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]piperidin-4-yl]quinoline-2-carboxamide
CID 158469591
2-(3,4-dimethylphenoxy)-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]acetamide
CID 108553005
2-(4-chlorophenoxy)-N-[1-(cyanomethyl)piperidin-4-yl]acetamide
CID 63627311
2-(3-fluoro-4-methylphenoxy)-N-[4-[3-(3-fluoro-4-methylphenoxy)-2-methylpropyl]piperazin-1-yl]acetamide
CID 153373094
N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-2-(3,4-dimethylphenoxy)acetamide
CID 108553040
2-(4-chlorophenoxy)-N-[4-[[2-(3,5-difluorophenoxy)acetyl]amino]cyclohexyl]acetamide
CID 121260487
N-cyclopropyl-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 78759925

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynylphenoxy)-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-oxopropyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-(4-ethynylphenoxy)-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-oxopropyl]piperidin-4-yl]acetamide (CID 163557537) is 2-(4-ethynylphenoxy)-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-oxopropyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-(4-ethynylphenoxy)-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-oxopropyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-(4-ethynylphenoxy)-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-oxopropyl]piperidin-4-yl]acetamide is C#Cc1ccc(OCC(=O)NC2CCN(CC(=O)COc3ccc(C)c(F)c3)CC2)cc1.
What is the InChIKey of 2-(4-ethynylphenoxy)-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-oxopropyl]piperidin-4-yl]acetamide?
The InChIKey is PCTHMKFOXYDZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-3-19-5-8-22(9-6-19)32-17-25(30)27-20-10-12-28(13-11-20)15-21(29)16-31-23-7-4-18(2)24(26)14-23/h1,4-9,14,20H,10-13,15-17H2,2H3,(H,27,30).
What are the key properties of 2-(4-ethynylphenoxy)-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-oxopropyl]piperidin-4-yl]acetamide?
2-(4-ethynylphenoxy)-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-oxopropyl]piperidin-4-yl]acetamide has a molecular weight of 438.50 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynylphenoxy)-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-oxopropyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 163557537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).