N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-formyl-3-methylbutanamide

C25H28FN5O3 — CID 89109085

About N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-formyl-3-methylbutanamide

N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-formyl-3-methylbutanamide (PubChem CID 89109085) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-formyl-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-formyl-3-methylbutanamide
• PubChem CID: 89109085
• Molecular Formula: C25H28FN5O3
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.22
• IUPAC Name: N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-formyl-3-methylbutanamide
• SMILES: CC(C)CC(=O)N(C=O)C(C)(C)C(=O)Nc1nc(-c2ccc(F)cc2)n(Cc2ccccc2)n1
• InChI: InChI=1S/C25H28FN5O3/c1-17(2)14-21(33)30(16-32)25(3,4)23(34)28-24-27-22(19-10-12-20(26)13-11-19)31(29-24)15-18-8-6-5-7-9-18/h5-13,16-17H,14-15H2,1-4H3,(H,28,29,34)
• InChIKey: QEMCCIRNFNDVON-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-formyl-3-methylbutanamide?

The IUPAC name of N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-formyl-3-methylbutanamide (CID 89109085) is N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-formyl-3-methylbutanamide.

What is the SMILES notation for N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-formyl-3-methylbutanamide?

The canonical SMILES for N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-formyl-3-methylbutanamide is CC(C)CC(=O)N(C=O)C(C)(C)C(=O)Nc1nc(-c2ccc(F)cc2)n(Cc2ccccc2)n1.

What is the InChIKey of N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-formyl-3-methylbutanamide?

The InChIKey is QEMCCIRNFNDVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-17(2)14-21(33)30(16-32)25(3,4)23(34)28-24-27-22(19-10-12-20(26)13-11-19)31(29-24)15-18-8-6-5-7-9-18/h5-13,16-17H,14-15H2,1-4H3,(H,28,29,34).

What are the key properties of N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-formyl-3-methylbutanamide?

N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-formyl-3-methylbutanamide has a molecular weight of 465.53 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-formyl-3-methylbutanamide is sourced from PubChem (CID 89109085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).