N-[5-ethyl-1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-4-(3-fluorophenoxy)butanamide

C23H27FN4O3 — CID 122132250

IUPACN-[5-ethyl-1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-4-(3-fluorophenoxy)butanamide
SMILESCCc1c(NC(=O)CCCOc2cccc(F)c2)nnn1CCc1ccc(OC)cc1
InChIInChI=1S/C23H27FN4O3/c1-3-21-23(25-22(29)8-5-15-31-20-7-4-6-18(24)16-20)26-27-28(21)14-13-17-9-11-19(30-2)12-10-17/h4,6-7,9-12,16H,3,5,8,13-15H2,1-2H3,(H,25,29)
InChIKeyATMFJAHTSQCNIV-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.03
Rot. Bonds11

About N-[5-ethyl-1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-4-(3-fluorophenoxy)butanamide

N-[5-ethyl-1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-4-(3-fluorophenoxy)butanamide (PubChem CID 122132250) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is N-[5-ethyl-1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-4-(3-fluorophenoxy)butanamide.

Molecular Properties

Compound NameN-[5-ethyl-1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-4-(3-fluorophenoxy)butanamide
PubChem CID122132250
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC NameN-[5-ethyl-1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-4-(3-fluorophenoxy)butanamide
SMILESCCc1c(NC(=O)CCCOc2cccc(F)c2)nnn1CCc1ccc(OC)cc1
InChIInChI=1S/C23H27FN4O3/c1-3-21-23(25-22(29)8-5-15-31-20-7-4-6-18(24)16-20)26-27-28(21)14-13-17-9-11-19(30-2)12-10-17/h4,6-7,9-12,16H,3,5,8,13-15H2,1-2H3,(H,25,29)
InChIKeyATMFJAHTSQCNIV-UHFFFAOYSA-N
XLogP4.03
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.03
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 N-[5-ethyl-1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-4-(3-fluorophenoxy)butanamide?
The IUPAC name of N-[5-ethyl-1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-4-(3-fluorophenoxy)butanamide (CID 122132250) is N-[5-ethyl-1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-4-(3-fluorophenoxy)butanamide.
What is the SMILES notation for N-[5-ethyl-1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-4-(3-fluorophenoxy)butanamide?
The canonical SMILES for N-[5-ethyl-1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-4-(3-fluorophenoxy)butanamide is CCc1c(NC(=O)CCCOc2cccc(F)c2)nnn1CCc1ccc(OC)cc1.
What is the InChIKey of N-[5-ethyl-1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-4-(3-fluorophenoxy)butanamide?
The InChIKey is ATMFJAHTSQCNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-3-21-23(25-22(29)8-5-15-31-20-7-4-6-18(24)16-20)26-27-28(21)14-13-17-9-11-19(30-2)12-10-17/h4,6-7,9-12,16H,3,5,8,13-15H2,1-2H3,(H,25,29).
What are the key properties of N-[5-ethyl-1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-4-(3-fluorophenoxy)butanamide?
N-[5-ethyl-1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-4-(3-fluorophenoxy)butanamide has a molecular weight of 426.49 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethyl-1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]-4-(3-fluorophenoxy)butanamide is sourced from PubChem (CID 122132250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).