5-[3-fluoro-4-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide

C20H19F7N8O2S — CID 118640456

IUPAC5-[3-fluoro-4-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCCC(F)(F)F)c1cn(CC(F)CCc2nnc(C(=O)NCc3cncc(C(F)(F)F)c3)s2)nn1
InChIInChI=1S/C20H19F7N8O2S/c21-13(9-35-10-14(31-34-35)16(36)29-4-3-19(22,23)24)1-2-15-32-33-18(38-15)17(37)30-7-11-5-12(8-28-6-11)20(25,26)27/h5-6,8,10,13H,1-4,7,9H2,(H,29,36)(H,30,37)
InChIKeyNORULDMILJCBRI-UHFFFAOYSA-N
MW568.48 g/mol
LogP3.13
Rot. Bonds11

About 5-[3-fluoro-4-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide

5-[3-fluoro-4-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118640456) has the molecular formula C20H19F7N8O2S and a molecular weight of 568.48 g/mol. Its IUPAC name is 5-[3-fluoro-4-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-fluoro-4-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID118640456
Molecular FormulaC20H19F7N8O2S
Molecular Weight568.48 g/mol
Exact Mass568.12
IUPAC Name5-[3-fluoro-4-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCCC(F)(F)F)c1cn(CC(F)CCc2nnc(C(=O)NCc3cncc(C(F)(F)F)c3)s2)nn1
InChIInChI=1S/C20H19F7N8O2S/c21-13(9-35-10-14(31-34-35)16(36)29-4-3-19(22,23)24)1-2-15-32-33-18(38-15)17(37)30-7-11-5-12(8-28-6-11)20(25,26)27/h5-6,8,10,13H,1-4,7,9H2,(H,29,36)(H,30,37)
InChIKeyNORULDMILJCBRI-UHFFFAOYSA-N
XLogP3.13
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.48
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[3-fluoro-4-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide with MolForge

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Related Compounds

N-benzyl-1-[4-[4-[[6-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 155550005
N-[[3-(trifluoromethyl)phenyl]methyl]-1-[4-[4-[[6-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 155565966
US10344025, Example 475
CID 118627178
US10344025, Example 250
CID 118627281
US10344025, Example 540
CID 118627283
US10344025, Example 489
CID 118640142
US10344025, Example 159
CID 118640299
US10344025, Example 164
CID 118640307
US10344025, Example 131
CID 118640331
US10344025, Example 226
CID 118640352
US10344025, Example 450
CID 118640380
US10344025, Example 235
CID 118640430

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-fluoro-4-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 118640456) is 5-[3-fluoro-4-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-fluoro-4-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-fluoro-4-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCCC(F)(F)F)c1cn(CC(F)CCc2nnc(C(=O)NCc3cncc(C(F)(F)F)c3)s2)nn1.
What is the InChIKey of 5-[3-fluoro-4-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NORULDMILJCBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F7N8O2S/c21-13(9-35-10-14(31-34-35)16(36)29-4-3-19(22,23)24)1-2-15-32-33-18(38-15)17(37)30-7-11-5-12(8-28-6-11)20(25,26)27/h5-6,8,10,13H,1-4,7,9H2,(H,29,36)(H,30,37).
What are the key properties of 5-[3-fluoro-4-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[3-fluoro-4-[4-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 568.48 g/mol, XLogP of 3.13, 11 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-(3,3,3-trifluoropropylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118640456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).