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

C27H28F3N7O5S — CID 118627369

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

N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide (PubChem CID 118627369) has the molecular formula C27H28F3N7O5S and a molecular weight of 619.63 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
• PubChem CID: 118627369
• Molecular Formula: C27H28F3N7O5S
• Molecular Weight: 619.63 g/mol
• Exact Mass: 619.18
• IUPAC Name: N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
• SMILES: COc1ccc(CNC(=O)c2cn(CCCCc3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)nn2)c(OC)c1
• InChI: InChI=1S/C27H28F3N7O5S/c1-40-19-10-9-18(22(14-19)41-2)15-31-25(39)21-16-37(36-33-21)11-4-3-8-24-34-35-26(43-24)32-23(38)13-17-6-5-7-20(12-17)42-27(28,29)30/h5-7,9-10,12,14,16H,3-4,8,11,13,15H2,1-2H3,(H,31,39)(H,32,35,38)
• InChIKey: UUTKXIXCYCCMPG-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 142.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.63
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide (CID 118627369) is N-[(2,4-dimethoxyphenyl)methyl]-1-[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-[(2,4-dimethoxyphenyl)methyl]-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?

The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide is COc1ccc(CNC(=O)c2cn(CCCCc3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)nn2)c(OC)c1.

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

The InChIKey is UUTKXIXCYCCMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O5S/c1-40-19-10-9-18(22(14-19)41-2)15-31-25(39)21-16-37(36-33-21)11-4-3-8-24-34-35-26(43-24)32-23(38)13-17-6-5-7-20(12-17)42-27(28,29)30/h5-7,9-10,12,14,16H,3-4,8,11,13,15H2,1-2H3,(H,31,39)(H,32,35,38).

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

N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide has a molecular weight of 619.63 g/mol, XLogP of 4.18, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118627369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).