2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide

C28H45F3N4O8 — CID 133082039

IUPAC2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
SMILESN[C@@H](CC(=O)N1CCN(CC(=O)NCCOCCOCCOCCOCCOCCO)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C28H45F3N4O8/c29-24-20-26(31)25(30)18-22(24)17-23(32)19-28(38)35-4-2-34(3-5-35)21-27(37)33-1-7-39-9-11-41-13-15-43-16-14-42-12-10-40-8-6-36/h18,20,23,36H,1-17,19,21,32H2,(H,33,37)/t23-/m1/s1
InChIKeyMSGIOPGZRNLFJR-HSZRJFAPSA-N
MW622.68 g/mol
LogP-0.30
Rot. Bonds23

About 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide

2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 133082039) has the molecular formula C28H45F3N4O8 and a molecular weight of 622.68 g/mol. Its IUPAC name is 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
PubChem CID133082039
Molecular FormulaC28H45F3N4O8
Molecular Weight622.68 g/mol
Exact Mass622.32
IUPAC Name2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
SMILESN[C@@H](CC(=O)N1CCN(CC(=O)NCCOCCOCCOCCOCCOCCO)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C28H45F3N4O8/c29-24-20-26(31)25(30)18-22(24)17-23(32)19-28(38)35-4-2-34(3-5-35)21-27(37)33-1-7-39-9-11-41-13-15-43-16-14-42-12-10-40-8-6-36/h18,20,23,36H,1-17,19,21,32H2,(H,33,37)/t23-/m1/s1
InChIKeyMSGIOPGZRNLFJR-HSZRJFAPSA-N
XLogP-0.30
TPSA145.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.68
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide 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 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?
The IUPAC name of 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide (CID 133082039) is 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide.
What is the SMILES notation for 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?
The canonical SMILES for 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide is N[C@@H](CC(=O)N1CCN(CC(=O)NCCOCCOCCOCCOCCOCCO)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?
The InChIKey is MSGIOPGZRNLFJR-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H45F3N4O8/c29-24-20-26(31)25(30)18-22(24)17-23(32)19-28(38)35-4-2-34(3-5-35)21-27(37)33-1-7-39-9-11-41-13-15-43-16-14-42-12-10-40-8-6-36/h18,20,23,36H,1-17,19,21,32H2,(H,33,37)/t23-/m1/s1.
What are the key properties of 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?
2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 622.68 g/mol, XLogP of -0.30, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 133082039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).