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

C27H27F5N8O3S — CID 154982659

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

N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide (PubChem CID 154982659) has the molecular formula C27H27F5N8O3S and a molecular weight of 638.62 g/mol. Its IUPAC name is N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
• PubChem CID: 154982659
• Molecular Formula: C27H27F5N8O3S
• Molecular Weight: 638.62 g/mol
• Exact Mass: 638.18
• IUPAC Name: N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
• SMILES: CC(C)(F)c1cncc(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)nn2)c1
• InChI: InChI=1S/C27H27F5N8O3S/c1-26(2,29)18-8-17(11-33-13-18)12-34-24(42)21-15-40(39-36-21)14-19(28)6-7-23-37-38-25(44-23)35-22(41)10-16-4-3-5-20(9-16)43-27(30,31)32/h3-5,8-9,11,13,15,19H,6-7,10,12,14H2,1-2H3,(H,34,42)(H,35,38,41)
• InChIKey: ZZZXCLDLTQQKSZ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 136.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.62
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide (CID 154982659) is N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide.

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

The canonical SMILES for N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide is CC(C)(F)c1cncc(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)nn2)c1.

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

The InChIKey is ZZZXCLDLTQQKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F5N8O3S/c1-26(2,29)18-8-17(11-33-13-18)12-34-24(42)21-15-40(39-36-21)14-19(28)6-7-23-37-38-25(44-23)35-22(41)10-16-4-3-5-20(9-16)43-27(30,31)32/h3-5,8-9,11,13,15,19H,6-7,10,12,14H2,1-2H3,(H,34,42)(H,35,38,41).

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

N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide has a molecular weight of 638.62 g/mol, XLogP of 4.71, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 154982659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).