N-(cyanomethyl)-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

C20H18F5N9O3 — CID 118640562

IUPACN-(cyanomethyl)-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESN#CCNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)nn1
InChIInChI=1S/C20H18F5N9O3/c21-13(3-6-33-10-16(29-31-33)18(35)27-5-4-26)9-34-11-17(30-32-34)19(36)28-8-12-7-14(1-2-15(12)22)37-20(23,24)25/h1-2,7,10-11,13H,3,5-6,8-9H2,(H,27,35)(H,28,36)
InChIKeyWIWVYZGIKCNEGL-UHFFFAOYSA-N
MW527.41 g/mol
LogP1.52
Rot. Bonds11

About N-(cyanomethyl)-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

N-(cyanomethyl)-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118640562) has the molecular formula C20H18F5N9O3 and a molecular weight of 527.41 g/mol. Its IUPAC name is N-(cyanomethyl)-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
PubChem CID118640562
Molecular FormulaC20H18F5N9O3
Molecular Weight527.41 g/mol
Exact Mass527.15
IUPAC NameN-(cyanomethyl)-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESN#CCNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)nn1
InChIInChI=1S/C20H18F5N9O3/c21-13(3-6-33-10-16(29-31-33)18(35)27-5-4-26)9-34-11-17(30-32-34)19(36)28-8-12-7-14(1-2-15(12)22)37-20(23,24)25/h1-2,7,10-11,13H,3,5-6,8-9H2,(H,27,35)(H,28,36)
InChIKeyWIWVYZGIKCNEGL-UHFFFAOYSA-N
XLogP1.52
TPSA152.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.41
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-(cyanomethyl)-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-(cyanomethyl)-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118640562) is N-(cyanomethyl)-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-(cyanomethyl)-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is N#CCNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)nn1.
What is the InChIKey of N-(cyanomethyl)-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The InChIKey is WIWVYZGIKCNEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N9O3/c21-13(3-6-33-10-16(29-31-33)18(35)27-5-4-26)9-34-11-17(30-32-34)19(36)28-8-12-7-14(1-2-15(12)22)37-20(23,24)25/h1-2,7,10-11,13H,3,5-6,8-9H2,(H,27,35)(H,28,36).
What are the key properties of N-(cyanomethyl)-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
N-(cyanomethyl)-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 527.41 g/mol, XLogP of 1.52, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).