N-[(3-methoxyphenyl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide

C28H26F3N5O4 — CID 69369978

IUPACN-[(3-methoxyphenyl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2nnn(-c3ccc(C(=O)NCC(F)(F)F)cc3)c2COCc2ccccc2)c1
InChIInChI=1S/C28H26F3N5O4/c1-39-23-9-5-8-20(14-23)15-32-27(38)25-24(17-40-16-19-6-3-2-4-7-19)36(35-34-25)22-12-10-21(11-13-22)26(37)33-18-28(29,30)31/h2-14H,15-18H2,1H3,(H,32,38)(H,33,37)
InChIKeyAHJNTSWXTFDUPZ-UHFFFAOYSA-N
MW553.54 g/mol
LogP4.21
Rot. Bonds11

About N-[(3-methoxyphenyl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide

N-[(3-methoxyphenyl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide (PubChem CID 69369978) has the molecular formula C28H26F3N5O4 and a molecular weight of 553.54 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
PubChem CID69369978
Molecular FormulaC28H26F3N5O4
Molecular Weight553.54 g/mol
Exact Mass553.19
IUPAC NameN-[(3-methoxyphenyl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2nnn(-c3ccc(C(=O)NCC(F)(F)F)cc3)c2COCc2ccccc2)c1
InChIInChI=1S/C28H26F3N5O4/c1-39-23-9-5-8-20(14-23)15-32-27(38)25-24(17-40-16-19-6-3-2-4-7-19)36(35-34-25)22-12-10-21(11-13-22)26(37)33-18-28(29,30)31/h2-14H,15-18H2,1H3,(H,32,38)(H,33,37)
InChIKeyAHJNTSWXTFDUPZ-UHFFFAOYSA-N
XLogP4.21
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.54
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(4-fluorophenyl)phenyl]methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 69371103
N-[(1-methylbenzimidazol-2-yl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 87800187
N-(1-benzylpiperidin-4-yl)-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 87800566
N-[difluoro-(2,3,4-trifluorophenyl)methoxy]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 87800360
N-benzyl-5-(methoxymethyl)-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 16651847
N-[2-[(5-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 87800253
5-amino-N-[(3-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 4081975
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
N-[(3-ethoxyphenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 69370009
3,5-dimethoxy-N-[(3-methoxyphenyl)methyl]-4-phenylmethoxybenzamide
CID 9456400
1-(3-methoxyphenyl)-5-methyl-N-[(2-phenylmethoxyphenyl)methyl]triazole-4-carboxamide
CID 55806463
N-[(3-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914710

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide (CID 69369978) is N-[(3-methoxyphenyl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide is COc1cccc(CNC(=O)c2nnn(-c3ccc(C(=O)NCC(F)(F)F)cc3)c2COCc2ccccc2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?
The InChIKey is AHJNTSWXTFDUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O4/c1-39-23-9-5-8-20(14-23)15-32-27(38)25-24(17-40-16-19-6-3-2-4-7-19)36(35-34-25)22-12-10-21(11-13-22)26(37)33-18-28(29,30)31/h2-14H,15-18H2,1H3,(H,32,38)(H,33,37).
What are the key properties of N-[(3-methoxyphenyl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?
N-[(3-methoxyphenyl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide has a molecular weight of 553.54 g/mol, XLogP of 4.21, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 69369978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).