N-hydroxy-2-[(1S)-1-[4-(2-phenylethynyl)phenyl]-2-(5-phenyltriazol-1-yl)ethoxy]acetamide

C26H22N4O3 — CID 162659933

IUPACN-hydroxy-2-[(1S)-1-[4-(2-phenylethynyl)phenyl]-2-(5-phenyltriazol-1-yl)ethoxy]acetamide
SMILESO=C(CO[C@H](Cn1nncc1-c1ccccc1)c1ccc(C#Cc2ccccc2)cc1)NO
InChIInChI=1S/C26H22N4O3/c31-26(28-32)19-33-25(18-30-24(17-27-29-30)22-9-5-2-6-10-22)23-15-13-21(14-16-23)12-11-20-7-3-1-4-8-20/h1-10,13-17,25,32H,18-19H2,(H,28,31)/t25-/m1/s1
InChIKeyURSINPUQTHMJKO-RUZDIDTESA-N
MW438.49 g/mol
LogP3.61
Rot. Bonds7

About N-hydroxy-2-[(1S)-1-[4-(2-phenylethynyl)phenyl]-2-(5-phenyltriazol-1-yl)ethoxy]acetamide

N-hydroxy-2-[(1S)-1-[4-(2-phenylethynyl)phenyl]-2-(5-phenyltriazol-1-yl)ethoxy]acetamide (PubChem CID 162659933) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is N-hydroxy-2-[(1S)-1-[4-(2-phenylethynyl)phenyl]-2-(5-phenyltriazol-1-yl)ethoxy]acetamide.

Molecular Properties

Compound NameN-hydroxy-2-[(1S)-1-[4-(2-phenylethynyl)phenyl]-2-(5-phenyltriazol-1-yl)ethoxy]acetamide
PubChem CID162659933
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC NameN-hydroxy-2-[(1S)-1-[4-(2-phenylethynyl)phenyl]-2-(5-phenyltriazol-1-yl)ethoxy]acetamide
SMILESO=C(CO[C@H](Cn1nncc1-c1ccccc1)c1ccc(C#Cc2ccccc2)cc1)NO
InChIInChI=1S/C26H22N4O3/c31-26(28-32)19-33-25(18-30-24(17-27-29-30)22-9-5-2-6-10-22)23-15-13-21(14-16-23)12-11-20-7-3-1-4-8-20/h1-10,13-17,25,32H,18-19H2,(H,28,31)/t25-/m1/s1
InChIKeyURSINPUQTHMJKO-RUZDIDTESA-N
XLogP3.61
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[(1S)-1-[4-(2-phenylethynyl)phenyl]-2-(5-phenyltriazol-1-yl)ethoxy]acetamide?
The IUPAC name of N-hydroxy-2-[(1S)-1-[4-(2-phenylethynyl)phenyl]-2-(5-phenyltriazol-1-yl)ethoxy]acetamide (CID 162659933) is N-hydroxy-2-[(1S)-1-[4-(2-phenylethynyl)phenyl]-2-(5-phenyltriazol-1-yl)ethoxy]acetamide.
What is the SMILES notation for N-hydroxy-2-[(1S)-1-[4-(2-phenylethynyl)phenyl]-2-(5-phenyltriazol-1-yl)ethoxy]acetamide?
The canonical SMILES for N-hydroxy-2-[(1S)-1-[4-(2-phenylethynyl)phenyl]-2-(5-phenyltriazol-1-yl)ethoxy]acetamide is O=C(CO[C@H](Cn1nncc1-c1ccccc1)c1ccc(C#Cc2ccccc2)cc1)NO.
What is the InChIKey of N-hydroxy-2-[(1S)-1-[4-(2-phenylethynyl)phenyl]-2-(5-phenyltriazol-1-yl)ethoxy]acetamide?
The InChIKey is URSINPUQTHMJKO-RUZDIDTESA-N. The full InChI is InChI=1S/C26H22N4O3/c31-26(28-32)19-33-25(18-30-24(17-27-29-30)22-9-5-2-6-10-22)23-15-13-21(14-16-23)12-11-20-7-3-1-4-8-20/h1-10,13-17,25,32H,18-19H2,(H,28,31)/t25-/m1/s1.
What are the key properties of N-hydroxy-2-[(1S)-1-[4-(2-phenylethynyl)phenyl]-2-(5-phenyltriazol-1-yl)ethoxy]acetamide?
N-hydroxy-2-[(1S)-1-[4-(2-phenylethynyl)phenyl]-2-(5-phenyltriazol-1-yl)ethoxy]acetamide has a molecular weight of 438.49 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[(1S)-1-[4-(2-phenylethynyl)phenyl]-2-(5-phenyltriazol-1-yl)ethoxy]acetamide is sourced from PubChem (CID 162659933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).