2-[2-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1,3-oxazol-5-yl]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]acetamide

C24H20ClF3N8O3 — CID 171067472

About 2-[2-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1,3-oxazol-5-yl]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]acetamide

2-[2-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1,3-oxazol-5-yl]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]acetamide (PubChem CID 171067472) has the molecular formula C24H20ClF3N8O3 and a molecular weight of 560.92 g/mol. Its IUPAC name is 2-[2-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1,3-oxazol-5-yl]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1,3-oxazol-5-yl]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]acetamide
• PubChem CID: 171067472
• Molecular Formula: C24H20ClF3N8O3
• Molecular Weight: 560.92 g/mol
• Exact Mass: 560.13
• IUPAC Name: 2-[2-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1,3-oxazol-5-yl]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]acetamide
• SMILES: O=C(Cc1cnc(CCNCc2ccc(OC(F)(F)F)c(Cl)c2)o1)Nc1cc(-n2cnnc2)cc2[nH]ncc12
• InChI: InChI=1S/C24H20ClF3N8O3/c25-18-5-14(1-2-21(18)39-24(26,27)28)9-29-4-3-23-30-10-16(38-23)8-22(37)34-19-6-15(36-12-32-33-13-36)7-20-17(19)11-31-35-20/h1-2,5-7,10-13,29H,3-4,8-9H2,(H,31,35)(H,34,37)
• InChIKey: QFVXAGQHISTNIA-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 135.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.92
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
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 2-[2-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1,3-oxazol-5-yl]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]acetamide?

The IUPAC name of 2-[2-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1,3-oxazol-5-yl]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]acetamide (CID 171067472) is 2-[2-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1,3-oxazol-5-yl]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]acetamide.

What is the SMILES notation for 2-[2-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1,3-oxazol-5-yl]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]acetamide?

The canonical SMILES for 2-[2-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1,3-oxazol-5-yl]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]acetamide is O=C(Cc1cnc(CCNCc2ccc(OC(F)(F)F)c(Cl)c2)o1)Nc1cc(-n2cnnc2)cc2[nH]ncc12.

What is the InChIKey of 2-[2-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1,3-oxazol-5-yl]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]acetamide?

The InChIKey is QFVXAGQHISTNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N8O3/c25-18-5-14(1-2-21(18)39-24(26,27)28)9-29-4-3-23-30-10-16(38-23)8-22(37)34-19-6-15(36-12-32-33-13-36)7-20-17(19)11-31-35-20/h1-2,5-7,10-13,29H,3-4,8-9H2,(H,31,35)(H,34,37).

What are the key properties of 2-[2-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1,3-oxazol-5-yl]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]acetamide?

2-[2-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1,3-oxazol-5-yl]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]acetamide has a molecular weight of 560.92 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1,3-oxazol-5-yl]-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]acetamide is sourced from PubChem (CID 171067472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).