N-[3-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide

C22H23F3N4O4 — CID 42809962

IUPACN-[3-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide
SMILESCCOCCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2cccc(NC(=O)COC)c2)n1
InChIInChI=1S/C22H23F3N4O4/c1-3-32-10-11-33-21-27-20(15-6-4-7-16(12-15)22(23,24)25)29(28-21)18-9-5-8-17(13-18)26-19(30)14-31-2/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,26,30)
InChIKeyNREWPVVAGFBNEK-UHFFFAOYSA-N
MW464.44 g/mol
LogP3.95
Rot. Bonds10

About N-[3-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide

N-[3-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide (PubChem CID 42809962) has the molecular formula C22H23F3N4O4 and a molecular weight of 464.44 g/mol. Its IUPAC name is N-[3-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[3-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide
PubChem CID42809962
Molecular FormulaC22H23F3N4O4
Molecular Weight464.44 g/mol
Exact Mass464.17
IUPAC NameN-[3-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide
SMILESCCOCCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2cccc(NC(=O)COC)c2)n1
InChIInChI=1S/C22H23F3N4O4/c1-3-32-10-11-33-21-27-20(15-6-4-7-16(12-15)22(23,24)25)29(28-21)18-9-5-8-17(13-18)26-19(30)14-31-2/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,26,30)
InChIKeyNREWPVVAGFBNEK-UHFFFAOYSA-N
XLogP3.95
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 46134180
N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide
CID 42810050
N-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
CID 42778616
2,4-dichloro-N-[4-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665165
N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42810019
N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide
CID 46134177
N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1030243
3-chloro-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide
CID 4086000
N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]dodecanamide
CID 42665173
N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]naphthalene-1-carboxamide
CID 4550336
2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(3-methylphenyl)-1,2,4-triazol-1-yl]phenyl]acetamide
CID 127052131
N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide
CID 1030255

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide?
The IUPAC name of N-[3-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide (CID 42809962) is N-[3-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide.
What is the SMILES notation for N-[3-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide?
The canonical SMILES for N-[3-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide is CCOCCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2cccc(NC(=O)COC)c2)n1.
What is the InChIKey of N-[3-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide?
The InChIKey is NREWPVVAGFBNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O4/c1-3-32-10-11-33-21-27-20(15-6-4-7-16(12-15)22(23,24)25)29(28-21)18-9-5-8-17(13-18)26-19(30)14-31-2/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,26,30).
What are the key properties of N-[3-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide?
N-[3-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide has a molecular weight of 464.44 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 42809962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).