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

C19H19F5N8O3 — CID 118640738

IUPAC1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)nn1
InChIInChI=1S/C19H19F5N8O3/c1-25-17(33)15-9-31(29-27-15)5-4-12(20)8-32-10-16(28-30-32)18(34)26-7-11-6-13(2-3-14(11)21)35-19(22,23)24/h2-3,6,9-10,12H,4-5,7-8H2,1H3,(H,25,33)(H,26,34)
InChIKeyJJYCBOJPGHIAKN-UHFFFAOYSA-N
MW502.40 g/mol
LogP1.63
Rot. Bonds10

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

1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 118640738) has the molecular formula C19H19F5N8O3 and a molecular weight of 502.40 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
PubChem CID118640738
Molecular FormulaC19H19F5N8O3
Molecular Weight502.40 g/mol
Exact Mass502.15
IUPAC Name1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)nn1
InChIInChI=1S/C19H19F5N8O3/c1-25-17(33)15-9-31(29-27-15)5-4-12(20)8-32-10-16(28-30-32)18(34)26-7-11-6-13(2-3-14(11)21)35-19(22,23)24/h2-3,6,9-10,12H,4-5,7-8H2,1H3,(H,25,33)(H,26,34)
InChIKeyJJYCBOJPGHIAKN-UHFFFAOYSA-N
XLogP1.63
TPSA128.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-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 1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide (CID 118640738) is 1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)nn1.
What is the InChIKey of 1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is JJYCBOJPGHIAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N8O3/c1-25-17(33)15-9-31(29-27-15)5-4-12(20)8-32-10-16(28-30-32)18(34)26-7-11-6-13(2-3-14(11)21)35-19(22,23)24/h2-3,6,9-10,12H,4-5,7-8H2,1H3,(H,25,33)(H,26,34).
What are the key properties of 1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide?
1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 502.40 g/mol, XLogP of 1.63, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118640738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).