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

C24H22F4N8O3S — CID 118641005

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

N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide (PubChem CID 118641005) has the molecular formula C24H22F4N8O3S and a molecular weight of 578.55 g/mol. Its IUPAC name is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
• PubChem CID: 118641005
• Molecular Formula: C24H22F4N8O3S
• Molecular Weight: 578.55 g/mol
• Exact Mass: 578.15
• IUPAC Name: N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
• SMILES: O=C(Cc1ccccn1)Nc1nnc(CCCCn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)s1
• InChI: InChI=1S/C24H22F4N8O3S/c25-18-8-7-17(39-24(26,27)28)11-15(18)13-30-22(38)19-14-36(35-32-19)10-4-2-6-21-33-34-23(40-21)31-20(37)12-16-5-1-3-9-29-16/h1,3,5,7-9,11,14H,2,4,6,10,12-13H2,(H,30,38)(H,31,34,37)
• InChIKey: XPZSMRALWNBLII-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 136.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.55
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
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-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide?

The IUPAC name of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide (CID 118641005) is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide.

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

The canonical SMILES for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide is O=C(Cc1ccccn1)Nc1nnc(CCCCn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)s1.

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

The InChIKey is XPZSMRALWNBLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N8O3S/c25-18-8-7-17(39-24(26,27)28)11-15(18)13-30-22(38)19-14-36(35-32-19)10-4-2-6-21-33-34-23(40-21)31-20(37)12-16-5-1-3-9-29-16/h1,3,5,7-9,11,14H,2,4,6,10,12-13H2,(H,30,38)(H,31,34,37).

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

N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide has a molecular weight of 578.55 g/mol, XLogP of 3.70, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118641005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).