N-(2-butoxy-5-tert-butylphenyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide

C26H31F3N4O3 — CID 169248351

IUPACN-(2-butoxy-5-tert-butylphenyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide
SMILESCCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(C(F)(F)F)ccc2OC)c1C
InChIInChI=1S/C26H31F3N4O3/c1-7-8-13-36-21-11-9-17(25(3,4)5)14-19(21)30-24(34)23-16(2)33(32-31-23)20-15-18(26(27,28)29)10-12-22(20)35-6/h9-12,14-15H,7-8,13H2,1-6H3,(H,30,34)
InChIKeyJRRVFRXXGUNNAM-UHFFFAOYSA-N
MW504.55 g/mol
LogP6.33
Rot. Bonds8

About N-(2-butoxy-5-tert-butylphenyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide

N-(2-butoxy-5-tert-butylphenyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide (PubChem CID 169248351) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is N-(2-butoxy-5-tert-butylphenyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-butoxy-5-tert-butylphenyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide
PubChem CID169248351
Molecular FormulaC26H31F3N4O3
Molecular Weight504.55 g/mol
Exact Mass504.23
IUPAC NameN-(2-butoxy-5-tert-butylphenyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide
SMILESCCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(C(F)(F)F)ccc2OC)c1C
InChIInChI=1S/C26H31F3N4O3/c1-7-8-13-36-21-11-9-17(25(3,4)5)14-19(21)30-24(34)23-16(2)33(32-31-23)20-15-18(26(27,28)29)10-12-22(20)35-6/h9-12,14-15H,7-8,13H2,1-6H3,(H,30,34)
InChIKeyJRRVFRXXGUNNAM-UHFFFAOYSA-N
XLogP6.33
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-butoxy-5-tert-butylphenyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide 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-(2-butoxy-5-tert-butylphenyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(2-butoxy-5-tert-butylphenyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide (CID 169248351) is N-(2-butoxy-5-tert-butylphenyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(2-butoxy-5-tert-butylphenyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(2-butoxy-5-tert-butylphenyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide is CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(C(F)(F)F)ccc2OC)c1C.
What is the InChIKey of N-(2-butoxy-5-tert-butylphenyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide?
The InChIKey is JRRVFRXXGUNNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c1-7-8-13-36-21-11-9-17(25(3,4)5)14-19(21)30-24(34)23-16(2)33(32-31-23)20-15-18(26(27,28)29)10-12-22(20)35-6/h9-12,14-15H,7-8,13H2,1-6H3,(H,30,34).
What are the key properties of N-(2-butoxy-5-tert-butylphenyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide?
N-(2-butoxy-5-tert-butylphenyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide has a molecular weight of 504.55 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxy-5-tert-butylphenyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 169248351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).