1-[2-fluoro-4-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide

C18H18F4N8O2S — CID 118640352

IUPAC1-[2-fluoro-4-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2nnc(NC(=O)Cc3cc(C(F)(F)F)ccn3)s2)nn1
InChIInChI=1S/C18H18F4N8O2S/c1-23-16(32)13-9-30(29-26-13)8-11(19)2-3-15-27-28-17(33-15)25-14(31)7-12-6-10(4-5-24-12)18(20,21)22/h4-6,9,11H,2-3,7-8H2,1H3,(H,23,32)(H,25,28,31)
InChIKeyYTGQNEUKAVJMCT-UHFFFAOYSA-N
MW486.46 g/mol
LogP2.06
Rot. Bonds9

About 1-[2-fluoro-4-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide

1-[2-fluoro-4-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 118640352) has the molecular formula C18H18F4N8O2S and a molecular weight of 486.46 g/mol. Its IUPAC name is 1-[2-fluoro-4-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-fluoro-4-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide
PubChem CID118640352
Molecular FormulaC18H18F4N8O2S
Molecular Weight486.46 g/mol
Exact Mass486.12
IUPAC Name1-[2-fluoro-4-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2nnc(NC(=O)Cc3cc(C(F)(F)F)ccn3)s2)nn1
InChIInChI=1S/C18H18F4N8O2S/c1-23-16(32)13-9-30(29-26-13)8-11(19)2-3-15-27-28-17(33-15)25-14(31)7-12-6-10(4-5-24-12)18(20,21)22/h4-6,9,11H,2-3,7-8H2,1H3,(H,23,32)(H,25,28,31)
InChIKeyYTGQNEUKAVJMCT-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-phenyl-N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982575
US10344025, Example 259
CID 118626790
US10344025, Example 268
CID 118627417
US10344025, Example 541
CID 118640479
US10344025, Example 210
CID 118640575
US10344025, Example 15
CID 118640955
5-[(3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]pyrrolidin-1-yl]-N-[[4-(trifluoromethyl)pyridin-2-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 124171210
N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanamide
CID 155517994
5-[(3R)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]pyrrolidin-1-yl]-N-[[4-(trifluoromethyl)pyridin-2-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 124171122
((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 267
CID 118626793

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2-fluoro-4-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide (CID 118640352) is 1-[2-fluoro-4-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-fluoro-4-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-fluoro-4-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CC(F)CCc2nnc(NC(=O)Cc3cc(C(F)(F)F)ccn3)s2)nn1.
What is the InChIKey of 1-[2-fluoro-4-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is YTGQNEUKAVJMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N8O2S/c1-23-16(32)13-9-30(29-26-13)8-11(19)2-3-15-27-28-17(33-15)25-14(31)7-12-6-10(4-5-24-12)18(20,21)22/h4-6,9,11H,2-3,7-8H2,1H3,(H,23,32)(H,25,28,31).
What are the key properties of 1-[2-fluoro-4-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide?
1-[2-fluoro-4-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 486.46 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118640352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).