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

C19H19F4N7O3S — CID 118646299

IUPAC5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2nnc(C(=O)NCc3cccc(OC(F)(F)F)c3)s2)nn1
InChIInChI=1S/C19H19F4N7O3S/c1-24-16(31)14-10-30(29-26-14)9-12(20)5-6-15-27-28-18(34-15)17(32)25-8-11-3-2-4-13(7-11)33-19(21,22)23/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,24,31)(H,25,32)
InChIKeyRSKRLTAEZGLESC-UHFFFAOYSA-N
MW501.47 g/mol
LogP2.29
Rot. Bonds10

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

5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118646299) has the molecular formula C19H19F4N7O3S and a molecular weight of 501.47 g/mol. Its IUPAC name is 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID118646299
Molecular FormulaC19H19F4N7O3S
Molecular Weight501.47 g/mol
Exact Mass501.12
IUPAC Name5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2nnc(C(=O)NCc3cccc(OC(F)(F)F)c3)s2)nn1
InChIInChI=1S/C19H19F4N7O3S/c1-24-16(31)14-10-30(29-26-14)9-12(20)5-6-15-27-28-18(34-15)17(32)25-8-11-3-2-4-13(7-11)33-19(21,22)23/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,24,31)(H,25,32)
InChIKeyRSKRLTAEZGLESC-UHFFFAOYSA-N
XLogP2.29
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 118646299) is 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide is CNC(=O)c1cn(CC(F)CCc2nnc(C(=O)NCc3cccc(OC(F)(F)F)c3)s2)nn1.
What is the InChIKey of 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is RSKRLTAEZGLESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N7O3S/c1-24-16(31)14-10-30(29-26-14)9-12(20)5-6-15-27-28-18(34-15)17(32)25-8-11-3-2-4-13(7-11)33-19(21,22)23/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,24,31)(H,25,32).
What are the key properties of 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 501.47 g/mol, XLogP of 2.29, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118646299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).