N-benzyl-5-[benzyl-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoyl]amino]pent-2-ynamide

C26H28FN5O2 — CID 67305527

IUPACN-benzyl-5-[benzyl-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoyl]amino]pent-2-ynamide
SMILESO=C(C#CCCN(Cc1ccccc1)C(=O)CCc1cn(CCF)nn1)NCc1ccccc1
InChIInChI=1S/C26H28FN5O2/c27-16-18-32-21-24(29-30-32)14-15-26(34)31(20-23-11-5-2-6-12-23)17-8-7-13-25(33)28-19-22-9-3-1-4-10-22/h1-6,9-12,21H,8,14-20H2,(H,28,33)
InChIKeyVZHWOMXLDRMTQA-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.92
Rot. Bonds11

About N-benzyl-5-[benzyl-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoyl]amino]pent-2-ynamide

N-benzyl-5-[benzyl-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoyl]amino]pent-2-ynamide (PubChem CID 67305527) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is N-benzyl-5-[benzyl-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoyl]amino]pent-2-ynamide.

Molecular Properties

Compound NameN-benzyl-5-[benzyl-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoyl]amino]pent-2-ynamide
PubChem CID67305527
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC NameN-benzyl-5-[benzyl-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoyl]amino]pent-2-ynamide
SMILESO=C(C#CCCN(Cc1ccccc1)C(=O)CCc1cn(CCF)nn1)NCc1ccccc1
InChIInChI=1S/C26H28FN5O2/c27-16-18-32-21-24(29-30-32)14-15-26(34)31(20-23-11-5-2-6-12-23)17-8-7-13-25(33)28-19-22-9-3-1-4-10-22/h1-6,9-12,21H,8,14-20H2,(H,28,33)
InChIKeyVZHWOMXLDRMTQA-UHFFFAOYSA-N
XLogP2.92
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzyl-5-[benzyl-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoyl]amino]pent-2-ynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[benzyl-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoyl]amino]pent-2-ynamide?
The IUPAC name of N-benzyl-5-[benzyl-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoyl]amino]pent-2-ynamide (CID 67305527) is N-benzyl-5-[benzyl-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoyl]amino]pent-2-ynamide.
What is the SMILES notation for N-benzyl-5-[benzyl-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoyl]amino]pent-2-ynamide?
The canonical SMILES for N-benzyl-5-[benzyl-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoyl]amino]pent-2-ynamide is O=C(C#CCCN(Cc1ccccc1)C(=O)CCc1cn(CCF)nn1)NCc1ccccc1.
What is the InChIKey of N-benzyl-5-[benzyl-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoyl]amino]pent-2-ynamide?
The InChIKey is VZHWOMXLDRMTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c27-16-18-32-21-24(29-30-32)14-15-26(34)31(20-23-11-5-2-6-12-23)17-8-7-13-25(33)28-19-22-9-3-1-4-10-22/h1-6,9-12,21H,8,14-20H2,(H,28,33).
What are the key properties of N-benzyl-5-[benzyl-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoyl]amino]pent-2-ynamide?
N-benzyl-5-[benzyl-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoyl]amino]pent-2-ynamide has a molecular weight of 461.54 g/mol, XLogP of 2.92, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[benzyl-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoyl]amino]pent-2-ynamide is sourced from PubChem (CID 67305527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).