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

C23H23F3N4O3 — CID 42810050

IUPACN-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide
SMILESCOCCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2cccc(NC(=O)C3CCC3)c2)n1
InChIInChI=1S/C23H23F3N4O3/c1-32-11-12-33-22-28-20(16-7-3-8-17(13-16)23(24,25)26)30(29-22)19-10-4-9-18(14-19)27-21(31)15-5-2-6-15/h3-4,7-10,13-15H,2,5-6,11-12H2,1H3,(H,27,31)
InChIKeyZIRFGDLEKLEVEI-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.72
Rot. Bonds8

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

N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide (PubChem CID 42810050) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide
PubChem CID42810050
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC NameN-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide
SMILESCOCCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2cccc(NC(=O)C3CCC3)c2)n1
InChIInChI=1S/C23H23F3N4O3/c1-32-11-12-33-22-28-20(16-7-3-8-17(13-16)23(24,25)26)30(29-22)19-10-4-9-18(14-19)27-21(31)15-5-2-6-15/h3-4,7-10,13-15H,2,5-6,11-12H2,1H3,(H,27,31)
InChIKeyZIRFGDLEKLEVEI-UHFFFAOYSA-N
XLogP4.72
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide
CID 1030255
N-[3-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide
CID 46134239
2-fluoro-N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 46134180
N-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
CID 42778616
N-[3-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide
CID 42809962
N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42810019
3-fluoro-N-[3-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42809874
N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide
CID 46134177
N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopropanecarboxamide
CID 1026750
N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1030243
N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]naphthalene-1-carboxamide
CID 4550336
2,4-dichloro-N-[4-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665165

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide (CID 42810050) is N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide is COCCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2cccc(NC(=O)C3CCC3)c2)n1.
What is the InChIKey of N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide?
The InChIKey is ZIRFGDLEKLEVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-32-11-12-33-22-28-20(16-7-3-8-17(13-16)23(24,25)26)30(29-22)19-10-4-9-18(14-19)27-21(31)15-5-2-6-15/h3-4,7-10,13-15H,2,5-6,11-12H2,1H3,(H,27,31).
What are the key properties of N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide?
N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide has a molecular weight of 460.46 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 42810050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).