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

C21H23F4N7O4S — CID 118640390

IUPAC5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCNC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)s1
InChIInChI=1S/C21H23F4N7O4S/c1-35-8-7-26-19(34)20-30-29-17(37-20)6-5-14(22)11-32-12-16(28-31-32)18(33)27-10-13-3-2-4-15(9-13)36-21(23,24)25/h2-4,9,12,14H,5-8,10-11H2,1H3,(H,26,34)(H,27,33)
InChIKeyHDFYUPHRKUJPQT-UHFFFAOYSA-N
MW545.52 g/mol
LogP2.31
Rot. Bonds13

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

5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118640390) has the molecular formula C21H23F4N7O4S and a molecular weight of 545.52 g/mol. Its IUPAC name is 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID118640390
Molecular FormulaC21H23F4N7O4S
Molecular Weight545.52 g/mol
Exact Mass545.15
IUPAC Name5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCNC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)s1
InChIInChI=1S/C21H23F4N7O4S/c1-35-8-7-26-19(34)20-30-29-17(37-20)6-5-14(22)11-32-12-16(28-31-32)18(33)27-10-13-3-2-4-15(9-13)36-21(23,24)25/h2-4,9,12,14H,5-8,10-11H2,1H3,(H,26,34)(H,27,33)
InChIKeyHDFYUPHRKUJPQT-UHFFFAOYSA-N
XLogP2.31
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.52
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide (CID 118640390) is 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide is COCCNC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)s1.
What is the InChIKey of 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is HDFYUPHRKUJPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N7O4S/c1-35-8-7-26-19(34)20-30-29-17(37-20)6-5-14(22)11-32-12-16(28-31-32)18(33)27-10-13-3-2-4-15(9-13)36-21(23,24)25/h2-4,9,12,14H,5-8,10-11H2,1H3,(H,26,34)(H,27,33).
What are the key properties of 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide?
5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 545.52 g/mol, XLogP of 2.31, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118640390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).