6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-(cyanomethyl)-N-methylpyridine-3-carboxamide

C21H16ClF3N8O2 — CID 155221632

About 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-(cyanomethyl)-N-methylpyridine-3-carboxamide

6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-(cyanomethyl)-N-methylpyridine-3-carboxamide (PubChem CID 155221632) has the molecular formula C21H16ClF3N8O2 and a molecular weight of 504.86 g/mol. Its IUPAC name is 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-(cyanomethyl)-N-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-(cyanomethyl)-N-methylpyridine-3-carboxamide
• PubChem CID: 155221632
• Molecular Formula: C21H16ClF3N8O2
• Molecular Weight: 504.86 g/mol
• Exact Mass: 504.10
• IUPAC Name: 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-(cyanomethyl)-N-methylpyridine-3-carboxamide
• SMILES: C[C@H](Nc1nc2cc(C(F)(F)F)c(Cl)cc2o1)c1ncnn1-c1ccc(C(=O)N(C)CC#N)cn1
• InChI: InChI=1S/C21H16ClF3N8O2/c1-11(30-20-31-15-7-13(21(23,24)25)14(22)8-16(15)35-20)18-28-10-29-33(18)17-4-3-12(9-27-17)19(34)32(2)6-5-26/h3-4,7-11H,6H2,1-2H3,(H,30,31)/t11-/m0/s1
• InChIKey: SOOOPJAFRKQMBL-NSHDSACASA-N
• XLogP: 4.24
• TPSA: 125.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.86
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-(cyanomethyl)-N-methylpyridine-3-carboxamide?

The IUPAC name of 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-(cyanomethyl)-N-methylpyridine-3-carboxamide (CID 155221632) is 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-(cyanomethyl)-N-methylpyridine-3-carboxamide.

What is the SMILES notation for 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-(cyanomethyl)-N-methylpyridine-3-carboxamide?

The canonical SMILES for 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-(cyanomethyl)-N-methylpyridine-3-carboxamide is C[C@H](Nc1nc2cc(C(F)(F)F)c(Cl)cc2o1)c1ncnn1-c1ccc(C(=O)N(C)CC#N)cn1.

What is the InChIKey of 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-(cyanomethyl)-N-methylpyridine-3-carboxamide?

The InChIKey is SOOOPJAFRKQMBL-NSHDSACASA-N. The full InChI is InChI=1S/C21H16ClF3N8O2/c1-11(30-20-31-15-7-13(21(23,24)25)14(22)8-16(15)35-20)18-28-10-29-33(18)17-4-3-12(9-27-17)19(34)32(2)6-5-26/h3-4,7-11H,6H2,1-2H3,(H,30,31)/t11-/m0/s1.

What are the key properties of 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-(cyanomethyl)-N-methylpyridine-3-carboxamide?

6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-(cyanomethyl)-N-methylpyridine-3-carboxamide has a molecular weight of 504.86 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-(cyanomethyl)-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 155221632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).