N-[4-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propoxy]phenyl]acetamide

C26H32F2N6O3 — CID 42623863

IUPACN-[4-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C26H32F2N6O3/c1-20(35)31-22-4-6-23(7-5-22)37-14-2-9-32-10-12-33(13-11-32)16-26(36,17-34-19-29-18-30-34)24-8-3-21(27)15-25(24)28/h3-8,15,18-19,36H,2,9-14,16-17H2,1H3,(H,31,35)
InChIKeyUIGDXJJHEMMMGD-UHFFFAOYSA-N
MW514.58 g/mol
LogP2.49
Rot. Bonds11

About N-[4-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propoxy]phenyl]acetamide

N-[4-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propoxy]phenyl]acetamide (PubChem CID 42623863) has the molecular formula C26H32F2N6O3 and a molecular weight of 514.58 g/mol. Its IUPAC name is N-[4-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propoxy]phenyl]acetamide
PubChem CID42623863
Molecular FormulaC26H32F2N6O3
Molecular Weight514.58 g/mol
Exact Mass514.25
IUPAC NameN-[4-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C26H32F2N6O3/c1-20(35)31-22-4-6-23(7-5-22)37-14-2-9-32-10-12-33(13-11-32)16-26(36,17-34-19-29-18-30-34)24-8-3-21(27)15-25(24)28/h3-8,15,18-19,36H,2,9-14,16-17H2,1H3,(H,31,35)
InChIKeyUIGDXJJHEMMMGD-UHFFFAOYSA-N
XLogP2.49
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propoxy]phenyl]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 N-[4-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propoxy]phenyl]acetamide?
The IUPAC name of N-[4-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propoxy]phenyl]acetamide (CID 42623863) is N-[4-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propoxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propoxy]phenyl]acetamide?
The canonical SMILES for N-[4-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propoxy]phenyl]acetamide is CC(=O)Nc1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1.
What is the InChIKey of N-[4-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propoxy]phenyl]acetamide?
The InChIKey is UIGDXJJHEMMMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N6O3/c1-20(35)31-22-4-6-23(7-5-22)37-14-2-9-32-10-12-33(13-11-32)16-26(36,17-34-19-29-18-30-34)24-8-3-21(27)15-25(24)28/h3-8,15,18-19,36H,2,9-14,16-17H2,1H3,(H,31,35).
What are the key properties of N-[4-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propoxy]phenyl]acetamide?
N-[4-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propoxy]phenyl]acetamide has a molecular weight of 514.58 g/mol, XLogP of 2.49, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propoxy]phenyl]acetamide is sourced from PubChem (CID 42623863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).