N-methyl-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

C19H21F3N8O3 — CID 118640546

IUPACN-methyl-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIInChI=1S/C19H21F3N8O3/c1-23-17(31)15-11-29(27-25-15)7-2-3-8-30-12-16(26-28-30)18(32)24-10-13-5-4-6-14(9-13)33-19(20,21)22/h4-6,9,11-12H,2-3,7-8,10H2,1H3,(H,23,31)(H,24,32)
InChIKeyWBLCVHVDXBBHPC-UHFFFAOYSA-N
MW466.42 g/mol
LogP1.54
Rot. Bonds10

About N-methyl-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

N-methyl-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118640546) has the molecular formula C19H21F3N8O3 and a molecular weight of 466.42 g/mol. Its IUPAC name is N-methyl-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
PubChem CID118640546
Molecular FormulaC19H21F3N8O3
Molecular Weight466.42 g/mol
Exact Mass466.17
IUPAC NameN-methyl-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIInChI=1S/C19H21F3N8O3/c1-23-17(31)15-11-29(27-25-15)7-2-3-8-30-12-16(26-28-30)18(32)24-10-13-5-4-6-14(9-13)33-19(20,21)22/h4-6,9,11-12H,2-3,7-8,10H2,1H3,(H,23,31)(H,24,32)
InChIKeyWBLCVHVDXBBHPC-UHFFFAOYSA-N
XLogP1.54
TPSA128.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-methyl-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-methyl-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118640546) is N-methyl-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-methyl-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-methyl-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is CNC(=O)c1cn(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1.
What is the InChIKey of N-methyl-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The InChIKey is WBLCVHVDXBBHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N8O3/c1-23-17(31)15-11-29(27-25-15)7-2-3-8-30-12-16(26-28-30)18(32)24-10-13-5-4-6-14(9-13)33-19(20,21)22/h4-6,9,11-12H,2-3,7-8,10H2,1H3,(H,23,31)(H,24,32).
What are the key properties of N-methyl-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
N-methyl-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 466.42 g/mol, XLogP of 1.54, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).