1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide

C25H23F5N8O4S — CID 118640353

About 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide

1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 118640353) has the molecular formula C25H23F5N8O4S and a molecular weight of 626.57 g/mol. Its IUPAC name is 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide
• PubChem CID: 118640353
• Molecular Formula: C25H23F5N8O4S
• Molecular Weight: 626.57 g/mol
• Exact Mass: 626.15
• IUPAC Name: 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide
• SMILES: COc1ncccc1CNC(=O)c1cn(CC(F)CCc2nnc(NC(=O)Cc3cc(OC(F)(F)F)ccc3F)s2)nn1
• InChI: InChI=1S/C25H23F5N8O4S/c1-41-23-14(3-2-8-31-23)11-32-22(40)19-13-38(37-34-19)12-16(26)4-7-21-35-36-24(43-21)33-20(39)10-15-9-17(5-6-18(15)27)42-25(28,29)30/h2-3,5-6,8-9,13,16H,4,7,10-12H2,1H3,(H,32,40)(H,33,36,39)
• InChIKey: JOGMIOKGPFXKBF-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 146.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.57
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide?

The IUPAC name of 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide (CID 118640353) is 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide is COc1ncccc1CNC(=O)c1cn(CC(F)CCc2nnc(NC(=O)Cc3cc(OC(F)(F)F)ccc3F)s2)nn1.

What is the InChIKey of 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide?

The InChIKey is JOGMIOKGPFXKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N8O4S/c1-41-23-14(3-2-8-31-23)11-32-22(40)19-13-38(37-34-19)12-16(26)4-7-21-35-36-24(43-21)33-20(39)10-15-9-17(5-6-18(15)27)42-25(28,29)30/h2-3,5-6,8-9,13,16H,4,7,10-12H2,1H3,(H,32,40)(H,33,36,39).

What are the key properties of 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide?

1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 626.57 g/mol, XLogP of 3.65, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(2-methoxy-3-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 118640353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).