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

C26H26F3N7O4S — CID 118640533

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

N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide (PubChem CID 118640533) has the molecular formula C26H26F3N7O4S and a molecular weight of 589.60 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
• PubChem CID: 118640533
• Molecular Formula: C26H26F3N7O4S
• Molecular Weight: 589.60 g/mol
• Exact Mass: 589.17
• IUPAC Name: N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
• SMILES: O=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(CCCCn2cc(C(=O)N[C@H](CO)c3ccccc3)nn2)s1
• InChI: InChI=1S/C26H26F3N7O4S/c27-26(28,29)40-19-10-6-7-17(13-19)14-22(38)31-25-34-33-23(41-25)11-4-5-12-36-15-20(32-35-36)24(39)30-21(16-37)18-8-2-1-3-9-18/h1-3,6-10,13,15,21,37H,4-5,11-12,14,16H2,(H,30,39)(H,31,34,38)/t21-/m1/s1
• InChIKey: JRXBVSWLZJNDND-OAQYLSRUSA-N
• XLogP: 3.70
• TPSA: 144.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.60
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide (CID 118640533) is N-[(1S)-2-hydroxy-1-phenylethyl]-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-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?

The canonical SMILES for N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(CCCCn2cc(C(=O)N[C@H](CO)c3ccccc3)nn2)s1.

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

The InChIKey is JRXBVSWLZJNDND-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H26F3N7O4S/c27-26(28,29)40-19-10-6-7-17(13-19)14-22(38)31-25-34-33-23(41-25)11-4-5-12-36-15-20(32-35-36)24(39)30-21(16-37)18-8-2-1-3-9-18/h1-3,6-10,13,15,21,37H,4-5,11-12,14,16H2,(H,30,39)(H,31,34,38)/t21-/m1/s1.

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

N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide has a molecular weight of 589.60 g/mol, XLogP of 3.70, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).