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

C22H24F3N7O3S — CID 118640313

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

N-(cyclopropylmethyl)-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide (PubChem CID 118640313) has the molecular formula C22H24F3N7O3S and a molecular weight of 523.54 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
• PubChem CID: 118640313
• Molecular Formula: C22H24F3N7O3S
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.16
• IUPAC Name: N-(cyclopropylmethyl)-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)NCC3CC3)nn2)s1
• InChI: InChI=1S/C22H24F3N7O3S/c23-22(24,25)35-16-5-3-4-15(10-16)11-18(33)27-21-30-29-19(36-21)6-1-2-9-32-13-17(28-31-32)20(34)26-12-14-7-8-14/h3-5,10,13-14H,1-2,6-9,11-12H2,(H,26,34)(H,27,30,33)
• InChIKey: IGYJVOAZKNQHDC-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(cyclopropylmethyl)-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide (CID 118640313) is N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?

The canonical SMILES for N-(cyclopropylmethyl)-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)NCC3CC3)nn2)s1.

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

The InChIKey is IGYJVOAZKNQHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O3S/c23-22(24,25)35-16-5-3-4-15(10-16)11-18(33)27-21-30-29-19(36-21)6-1-2-9-32-13-17(28-31-32)20(34)26-12-14-7-8-14/h3-5,10,13-14H,1-2,6-9,11-12H2,(H,26,34)(H,27,30,33).

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

N-(cyclopropylmethyl)-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide has a molecular weight of 523.54 g/mol, XLogP of 3.37, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-1-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).