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

C18H18F4N8O2S — CID 118640468

IUPAC5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2nnc(C(=O)NCc3cc(C(F)(F)F)ccn3)s2)nn1
InChIInChI=1S/C18H18F4N8O2S/c1-23-15(31)13-9-30(29-26-13)8-11(19)2-3-14-27-28-17(33-14)16(32)25-7-12-6-10(4-5-24-12)18(20,21)22/h4-6,9,11H,2-3,7-8H2,1H3,(H,23,31)(H,25,32)
InChIKeyHOWRYADXYRHZBB-UHFFFAOYSA-N
MW486.46 g/mol
LogP1.80
Rot. Bonds9

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

5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118640468) has the molecular formula C18H18F4N8O2S and a molecular weight of 486.46 g/mol. Its IUPAC name is 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID118640468
Molecular FormulaC18H18F4N8O2S
Molecular Weight486.46 g/mol
Exact Mass486.12
IUPAC Name5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2nnc(C(=O)NCc3cc(C(F)(F)F)ccn3)s2)nn1
InChIInChI=1S/C18H18F4N8O2S/c1-23-15(31)13-9-30(29-26-13)8-11(19)2-3-14-27-28-17(33-14)16(32)25-7-12-6-10(4-5-24-12)18(20,21)22/h4-6,9,11H,2-3,7-8H2,1H3,(H,23,31)(H,25,32)
InChIKeyHOWRYADXYRHZBB-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[4-(methylcarbamoyl)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-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 118640468) is 5-[3-fluoro-4-[4-(methylcarbamoyl)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-(methylcarbamoyl)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-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide is CNC(=O)c1cn(CC(F)CCc2nnc(C(=O)NCc3cc(C(F)(F)F)ccn3)s2)nn1.
What is the InChIKey of 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is HOWRYADXYRHZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N8O2S/c1-23-15(31)13-9-30(29-26-13)8-11(19)2-3-14-27-28-17(33-14)16(32)25-7-12-6-10(4-5-24-12)18(20,21)22/h4-6,9,11H,2-3,7-8H2,1H3,(H,23,31)(H,25,32).
What are the key properties of 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 486.46 g/mol, XLogP of 1.80, 9 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-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118640468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).