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

C26H23F3N4O4 — CID 42810063

IUPACN-[4-[3-(2-methoxyethoxy)-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCOCCOc1nc(-c2cccc(OC)c2)n(-c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C26H23F3N4O4/c1-35-14-15-37-25-31-23(18-4-3-5-22(16-18)36-2)33(32-25)21-12-10-20(11-13-21)30-24(34)17-6-8-19(9-7-17)26(27,28)29/h3-13,16H,14-15H2,1-2H3,(H,30,34)
InChIKeyOTVLRXDEBJCFCV-UHFFFAOYSA-N
MW512.49 g/mol
LogP5.24
Rot. Bonds9

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

N-[4-[3-(2-methoxyethoxy)-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 42810063) has the molecular formula C26H23F3N4O4 and a molecular weight of 512.49 g/mol. Its IUPAC name is N-[4-[3-(2-methoxyethoxy)-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[3-(2-methoxyethoxy)-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID42810063
Molecular FormulaC26H23F3N4O4
Molecular Weight512.49 g/mol
Exact Mass512.17
IUPAC NameN-[4-[3-(2-methoxyethoxy)-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCOCCOc1nc(-c2cccc(OC)c2)n(-c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C26H23F3N4O4/c1-35-14-15-37-25-31-23(18-4-3-5-22(16-18)36-2)33(32-25)21-12-10-20(11-13-21)30-24(34)17-6-8-19(9-7-17)26(27,28)29/h3-13,16H,14-15H2,1-2H3,(H,30,34)
InChIKeyOTVLRXDEBJCFCV-UHFFFAOYSA-N
XLogP5.24
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.49
LogP ≤ 55.24
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-methoxyethoxy)-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[3-(2-methoxyethoxy)-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide (CID 42810063) is N-[4-[3-(2-methoxyethoxy)-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[3-(2-methoxyethoxy)-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[3-(2-methoxyethoxy)-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide is COCCOc1nc(-c2cccc(OC)c2)n(-c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n1.
What is the InChIKey of N-[4-[3-(2-methoxyethoxy)-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is OTVLRXDEBJCFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O4/c1-35-14-15-37-25-31-23(18-4-3-5-22(16-18)36-2)33(32-25)21-12-10-20(11-13-21)30-24(34)17-6-8-19(9-7-17)26(27,28)29/h3-13,16H,14-15H2,1-2H3,(H,30,34).
What are the key properties of N-[4-[3-(2-methoxyethoxy)-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
N-[4-[3-(2-methoxyethoxy)-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 512.49 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-methoxyethoxy)-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 42810063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).