N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(4-formamidotriazol-1-yl)butyl]triazole-4-carboxamide

C18H18F4N8O3 — CID 154982637

IUPACN-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(4-formamidotriazol-1-yl)butyl]triazole-4-carboxamide
SMILESO=CNc1cn(CCCCn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)nn1
InChIInChI=1S/C18H18F4N8O3/c19-14-4-3-13(33-18(20,21)22)7-12(14)8-23-17(32)15-9-29(27-25-15)5-1-2-6-30-10-16(24-11-31)26-28-30/h3-4,7,9-11H,1-2,5-6,8H2,(H,23,32)(H,24,31)
InChIKeyCAXCCCFMNOOSAK-UHFFFAOYSA-N
MW470.39 g/mol
LogP1.89
Rot. Bonds11

About N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(4-formamidotriazol-1-yl)butyl]triazole-4-carboxamide

N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(4-formamidotriazol-1-yl)butyl]triazole-4-carboxamide (PubChem CID 154982637) has the molecular formula C18H18F4N8O3 and a molecular weight of 470.39 g/mol. Its IUPAC name is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(4-formamidotriazol-1-yl)butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(4-formamidotriazol-1-yl)butyl]triazole-4-carboxamide
PubChem CID154982637
Molecular FormulaC18H18F4N8O3
Molecular Weight470.39 g/mol
Exact Mass470.14
IUPAC NameN-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(4-formamidotriazol-1-yl)butyl]triazole-4-carboxamide
SMILESO=CNc1cn(CCCCn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)nn1
InChIInChI=1S/C18H18F4N8O3/c19-14-4-3-13(33-18(20,21)22)7-12(14)8-23-17(32)15-9-29(27-25-15)5-1-2-6-30-10-16(24-11-31)26-28-30/h3-4,7,9-11H,1-2,5-6,8H2,(H,23,32)(H,24,31)
InChIKeyCAXCCCFMNOOSAK-UHFFFAOYSA-N
XLogP1.89
TPSA128.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118640617
1-[2-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646630
1-[4-[4-[(2-cyclopropylacetyl)amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646594
N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(6-piperidin-4-yl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide
CID 118621035
1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 144992720
1-[2-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 118640768
1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 139451693
N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
CID 118653282
1-[4-[6-[1-(cyclopropanecarbonyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118620743
N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
CID 158228719
N-[[6-(1,1-difluoroethoxy)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 158288918
N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)azetidin-3-yl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]triazole-4-carboxamide
CID 158270672

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(4-formamidotriazol-1-yl)butyl]triazole-4-carboxamide?
The IUPAC name of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(4-formamidotriazol-1-yl)butyl]triazole-4-carboxamide (CID 154982637) is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(4-formamidotriazol-1-yl)butyl]triazole-4-carboxamide.
What is the SMILES notation for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(4-formamidotriazol-1-yl)butyl]triazole-4-carboxamide?
The canonical SMILES for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(4-formamidotriazol-1-yl)butyl]triazole-4-carboxamide is O=CNc1cn(CCCCn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)nn1.
What is the InChIKey of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(4-formamidotriazol-1-yl)butyl]triazole-4-carboxamide?
The InChIKey is CAXCCCFMNOOSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N8O3/c19-14-4-3-13(33-18(20,21)22)7-12(14)8-23-17(32)15-9-29(27-25-15)5-1-2-6-30-10-16(24-11-31)26-28-30/h3-4,7,9-11H,1-2,5-6,8H2,(H,23,32)(H,24,31).
What are the key properties of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(4-formamidotriazol-1-yl)butyl]triazole-4-carboxamide?
N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(4-formamidotriazol-1-yl)butyl]triazole-4-carboxamide has a molecular weight of 470.39 g/mol, XLogP of 1.89, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(4-formamidotriazol-1-yl)butyl]triazole-4-carboxamide is sourced from PubChem (CID 154982637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).