1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

C18H18F4N8O2S — CID 118646440

IUPAC1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
SMILESCC(=O)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)s1
InChIInChI=1S/C18H18F4N8O2S/c1-10(31)25-17-28-27-15(33-17)3-2-12(19)8-30-9-14(26-29-30)16(32)24-7-13-6-11(4-5-23-13)18(20,21)22/h4-6,9,12H,2-3,7-8H2,1H3,(H,24,32)(H,25,28,31)
InChIKeyIKOFAQDXZHGSRC-UHFFFAOYSA-N
MW486.46 g/mol
LogP2.40
Rot. Bonds9

About 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 118646440) has the molecular formula C18H18F4N8O2S and a molecular weight of 486.46 g/mol. Its IUPAC name is 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
PubChem CID118646440
Molecular FormulaC18H18F4N8O2S
Molecular Weight486.46 g/mol
Exact Mass486.12
IUPAC Name1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
SMILESCC(=O)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)s1
InChIInChI=1S/C18H18F4N8O2S/c1-10(31)25-17-28-27-15(33-17)3-2-12(19)8-30-9-14(26-29-30)16(32)24-7-13-6-11(4-5-23-13)18(20,21)22/h4-6,9,12H,2-3,7-8H2,1H3,(H,24,32)(H,25,28,31)
InChIKeyIKOFAQDXZHGSRC-UHFFFAOYSA-N
XLogP2.40
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

US10344025, Example 259
CID 118626790
US10344025, Example 268
CID 118627417
US10344025, Example 210
CID 118640575
5-amino-N-[5-[(5R)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-methylpyridin-4-yl)-1,3-thiazole-4-carboxamide
CID 74983279
((2S*,3R*)-2-methyl-3-((5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)amino)piperidin-1-yl)(5-methyl-3-(2H-1,2,3-triazol-2-yl)pyridin-2-yl)methanone
CID 117630261
US10344025, Example 248
CID 118626791
US10344025, Example 264
CID 118626798
US10344025, Example 475
CID 118627178
US10344025, Example 250
CID 118627281
US10344025, Example 540
CID 118627283
US10344025, Example 489
CID 118640142
US10344025, Example 226
CID 118640352

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (CID 118646440) is 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is CC(=O)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)s1.
What is the InChIKey of 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
The InChIKey is IKOFAQDXZHGSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N8O2S/c1-10(31)25-17-28-27-15(33-17)3-2-12(19)8-30-9-14(26-29-30)16(32)24-7-13-6-11(4-5-23-13)18(20,21)22/h4-6,9,12H,2-3,7-8H2,1H3,(H,24,32)(H,25,28,31).
What are the key properties of 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 486.46 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118646440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).