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

C23H21F4N9O2S — CID 118640434

IUPAC5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccccn1)c1cn(CC(F)CCc2nnc(C(=O)NCc3cc(C(F)(F)F)ccn3)s2)nn1
InChIInChI=1S/C23H21F4N9O2S/c24-15(12-36-13-18(32-35-36)20(37)30-10-16-3-1-2-7-28-16)4-5-19-33-34-22(39-19)21(38)31-11-17-9-14(6-8-29-17)23(25,26)27/h1-3,6-9,13,15H,4-5,10-12H2,(H,30,37)(H,31,38)
InChIKeyXNXIKKCWBVTVQR-UHFFFAOYSA-N
MW563.54 g/mol
LogP2.77
Rot. Bonds11

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

5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118640434) has the molecular formula C23H21F4N9O2S and a molecular weight of 563.54 g/mol. Its IUPAC name is 5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID118640434
Molecular FormulaC23H21F4N9O2S
Molecular Weight563.54 g/mol
Exact Mass563.15
IUPAC Name5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccccn1)c1cn(CC(F)CCc2nnc(C(=O)NCc3cc(C(F)(F)F)ccn3)s2)nn1
InChIInChI=1S/C23H21F4N9O2S/c24-15(12-36-13-18(32-35-36)20(37)30-10-16-3-1-2-7-28-16)4-5-19-33-34-22(39-19)21(38)31-11-17-9-14(6-8-29-17)23(25,26)27/h1-3,6-9,13,15H,4-5,10-12H2,(H,30,37)(H,31,38)
InChIKeyXNXIKKCWBVTVQR-UHFFFAOYSA-N
XLogP2.77
TPSA140.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.54
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-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 131
CID 118640331
US10344025, Example 226
CID 118640352
US10344025, Example 450
CID 118640380
US10344025, Example 235
CID 118640430
US10344025, Example 506
CID 118640453

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 118640434) is 5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1ccccn1)c1cn(CC(F)CCc2nnc(C(=O)NCc3cc(C(F)(F)F)ccn3)s2)nn1.
What is the InChIKey of 5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XNXIKKCWBVTVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N9O2S/c24-15(12-36-13-18(32-35-36)20(37)30-10-16-3-1-2-7-28-16)4-5-19-33-34-22(39-19)21(38)31-11-17-9-14(6-8-29-17)23(25,26)27/h1-3,6-9,13,15H,4-5,10-12H2,(H,30,37)(H,31,38).
What are the key properties of 5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[3-fluoro-4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 563.54 g/mol, XLogP of 2.77, 11 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-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118640434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).