N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide

C28H34F3N5O3 — CID 3990246

About N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide

N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (PubChem CID 3990246) has the molecular formula C28H34F3N5O3 and a molecular weight of 545.61 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
• PubChem CID: 3990246
• Molecular Formula: C28H34F3N5O3
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.26
• IUPAC Name: N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
• SMILES: COCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C28H34F3N5O3/c1-19-9-6-7-10-22(19)36-24(17-23(34-36)27(2,3)4)33-25(37)18-35(15-8-16-39-5)26(38)32-21-13-11-20(12-14-21)28(29,30)31/h6-7,9-14,17H,8,15-16,18H2,1-5H3,(H,32,38)(H,33,37)
• InChIKey: WHAKFWMJQNXCDD-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?

The IUPAC name of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (CID 3990246) is N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.

What is the SMILES notation for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?

The canonical SMILES for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is COCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)Nc1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?

The InChIKey is WHAKFWMJQNXCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O3/c1-19-9-6-7-10-22(19)36-24(17-23(34-36)27(2,3)4)33-25(37)18-35(15-8-16-39-5)26(38)32-21-13-11-20(12-14-21)28(29,30)31/h6-7,9-14,17H,8,15-16,18H2,1-5H3,(H,32,38)(H,33,37).

What are the key properties of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?

N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide has a molecular weight of 545.61 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is sourced from PubChem (CID 3990246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).