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

C28H27F3N4O2 — CID 155544375

IUPAC3-[3-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
SMILESCCc1nc(-c2ccc(OC(F)(F)F)cc2)n(-c2cccc(C(=O)NCCCCc3ccccc3)c2)n1
InChIInChI=1S/C28H27F3N4O2/c1-2-25-33-26(21-14-16-24(17-15-21)37-28(29,30)31)35(34-25)23-13-8-12-22(19-23)27(36)32-18-7-6-11-20-9-4-3-5-10-20/h3-5,8-10,12-17,19H,2,6-7,11,18H2,1H3,(H,32,36)
InChIKeySLEMQUBUDIUTOO-UHFFFAOYSA-N
MW508.54 g/mol
LogP6.15
Rot. Bonds10

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

3-[3-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide (PubChem CID 155544375) has the molecular formula C28H27F3N4O2 and a molecular weight of 508.54 g/mol. Its IUPAC name is 3-[3-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide.

Molecular Properties

Compound Name3-[3-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
PubChem CID155544375
Molecular FormulaC28H27F3N4O2
Molecular Weight508.54 g/mol
Exact Mass508.21
IUPAC Name3-[3-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
SMILESCCc1nc(-c2ccc(OC(F)(F)F)cc2)n(-c2cccc(C(=O)NCCCCc3ccccc3)c2)n1
InChIInChI=1S/C28H27F3N4O2/c1-2-25-33-26(21-14-16-24(17-15-21)37-28(29,30)31)35(34-25)23-13-8-12-22(19-23)27(36)32-18-7-6-11-20-9-4-3-5-10-20/h3-5,8-10,12-17,19H,2,6-7,11,18H2,1H3,(H,32,36)
InChIKeySLEMQUBUDIUTOO-UHFFFAOYSA-N
XLogP6.15
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[3-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
The IUPAC name of 3-[3-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide (CID 155544375) is 3-[3-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide.
What is the SMILES notation for 3-[3-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
The canonical SMILES for 3-[3-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide is CCc1nc(-c2ccc(OC(F)(F)F)cc2)n(-c2cccc(C(=O)NCCCCc3ccccc3)c2)n1.
What is the InChIKey of 3-[3-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
The InChIKey is SLEMQUBUDIUTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O2/c1-2-25-33-26(21-14-16-24(17-15-21)37-28(29,30)31)35(34-25)23-13-8-12-22(19-23)27(36)32-18-7-6-11-20-9-4-3-5-10-20/h3-5,8-10,12-17,19H,2,6-7,11,18H2,1H3,(H,32,36).
What are the key properties of 3-[3-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
3-[3-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide has a molecular weight of 508.54 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide is sourced from PubChem (CID 155544375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).