N-[5-[(4-methoxyphenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide

C25H22F3N5O3 — CID 146649866

IUPACN-[5-[(4-methoxyphenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide
SMILESCOc1ccc(CNc2nc(NC(=O)c3ccccc3C)n(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C25H22F3N5O3/c1-16-5-3-4-6-21(16)22(34)30-24-31-23(29-15-17-7-11-19(35-2)12-8-17)32-33(24)18-9-13-20(14-10-18)36-25(26,27)28/h3-14H,15H2,1-2H3,(H2,29,30,31,32,34)
InChIKeyHIRFLWMLUXLRRZ-UHFFFAOYSA-N
MW497.48 g/mol
LogP5.35
Rot. Bonds8

About N-[5-[(4-methoxyphenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide

N-[5-[(4-methoxyphenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide (PubChem CID 146649866) has the molecular formula C25H22F3N5O3 and a molecular weight of 497.48 g/mol. Its IUPAC name is N-[5-[(4-methoxyphenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-[(4-methoxyphenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide
PubChem CID146649866
Molecular FormulaC25H22F3N5O3
Molecular Weight497.48 g/mol
Exact Mass497.17
IUPAC NameN-[5-[(4-methoxyphenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide
SMILESCOc1ccc(CNc2nc(NC(=O)c3ccccc3C)n(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C25H22F3N5O3/c1-16-5-3-4-6-21(16)22(34)30-24-31-23(29-15-17-7-11-19(35-2)12-8-17)32-33(24)18-9-13-20(14-10-18)36-25(26,27)28/h3-14H,15H2,1-2H3,(H2,29,30,31,32,34)
InChIKeyHIRFLWMLUXLRRZ-UHFFFAOYSA-N
XLogP5.35
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.48
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methoxyphenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide?
The IUPAC name of N-[5-[(4-methoxyphenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide (CID 146649866) is N-[5-[(4-methoxyphenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-[5-[(4-methoxyphenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide?
The canonical SMILES for N-[5-[(4-methoxyphenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide is COc1ccc(CNc2nc(NC(=O)c3ccccc3C)n(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of N-[5-[(4-methoxyphenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide?
The InChIKey is HIRFLWMLUXLRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3/c1-16-5-3-4-6-21(16)22(34)30-24-31-23(29-15-17-7-11-19(35-2)12-8-17)32-33(24)18-9-13-20(14-10-18)36-25(26,27)28/h3-14H,15H2,1-2H3,(H2,29,30,31,32,34).
What are the key properties of N-[5-[(4-methoxyphenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide?
N-[5-[(4-methoxyphenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide has a molecular weight of 497.48 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methoxyphenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide is sourced from PubChem (CID 146649866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).