3-[5-[4-(difluoromethoxy)phenyl]-3-ethyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide

C28H28F2N4O2 — CID 155543444

IUPAC3-[5-[4-(difluoromethoxy)phenyl]-3-ethyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
SMILESCCc1nc(-c2ccc(OC(F)F)cc2)n(-c2cccc(C(=O)NCCCCc3ccccc3)c2)n1
InChIInChI=1S/C28H28F2N4O2/c1-2-25-32-26(21-14-16-24(17-15-21)36-28(29)30)34(33-25)23-13-8-12-22(19-23)27(35)31-18-7-6-11-20-9-4-3-5-10-20/h3-5,8-10,12-17,19,28H,2,6-7,11,18H2,1H3,(H,31,35)
InChIKeyPVUPRBZZFWOKOH-UHFFFAOYSA-N
MW490.55 g/mol
LogP5.85
Rot. Bonds11

About 3-[5-[4-(difluoromethoxy)phenyl]-3-ethyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide

3-[5-[4-(difluoromethoxy)phenyl]-3-ethyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide (PubChem CID 155543444) has the molecular formula C28H28F2N4O2 and a molecular weight of 490.55 g/mol. Its IUPAC name is 3-[5-[4-(difluoromethoxy)phenyl]-3-ethyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide.

Molecular Properties

Compound Name3-[5-[4-(difluoromethoxy)phenyl]-3-ethyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
PubChem CID155543444
Molecular FormulaC28H28F2N4O2
Molecular Weight490.55 g/mol
Exact Mass490.22
IUPAC Name3-[5-[4-(difluoromethoxy)phenyl]-3-ethyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
SMILESCCc1nc(-c2ccc(OC(F)F)cc2)n(-c2cccc(C(=O)NCCCCc3ccccc3)c2)n1
InChIInChI=1S/C28H28F2N4O2/c1-2-25-32-26(21-14-16-24(17-15-21)36-28(29)30)34(33-25)23-13-8-12-22(19-23)27(35)31-18-7-6-11-20-9-4-3-5-10-20/h3-5,8-10,12-17,19,28H,2,6-7,11,18H2,1H3,(H,31,35)
InChIKeyPVUPRBZZFWOKOH-UHFFFAOYSA-N
XLogP5.85
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-[4-(difluoromethoxy)phenyl]-3-ethyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide 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 3-[5-[4-(difluoromethoxy)phenyl]-3-ethyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
The IUPAC name of 3-[5-[4-(difluoromethoxy)phenyl]-3-ethyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide (CID 155543444) is 3-[5-[4-(difluoromethoxy)phenyl]-3-ethyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide.
What is the SMILES notation for 3-[5-[4-(difluoromethoxy)phenyl]-3-ethyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
The canonical SMILES for 3-[5-[4-(difluoromethoxy)phenyl]-3-ethyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide is CCc1nc(-c2ccc(OC(F)F)cc2)n(-c2cccc(C(=O)NCCCCc3ccccc3)c2)n1.
What is the InChIKey of 3-[5-[4-(difluoromethoxy)phenyl]-3-ethyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
The InChIKey is PVUPRBZZFWOKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O2/c1-2-25-32-26(21-14-16-24(17-15-21)36-28(29)30)34(33-25)23-13-8-12-22(19-23)27(35)31-18-7-6-11-20-9-4-3-5-10-20/h3-5,8-10,12-17,19,28H,2,6-7,11,18H2,1H3,(H,31,35).
What are the key properties of 3-[5-[4-(difluoromethoxy)phenyl]-3-ethyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
3-[5-[4-(difluoromethoxy)phenyl]-3-ethyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide has a molecular weight of 490.55 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(difluoromethoxy)phenyl]-3-ethyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide is sourced from PubChem (CID 155543444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).