3-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide

C25H27F3N4O2 — CID 142502480

About 3-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide

3-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide (PubChem CID 142502480) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is 3-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide
• PubChem CID: 142502480
• Molecular Formula: C25H27F3N4O2
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.21
• IUPAC Name: 3-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide
• SMILES: Cc1cc(CN(C)c2cc(C(=O)NCc3c(F)cc(F)cc3F)ccc2C(C)(C)C=O)n(C)n1
• InChI: InChI=1S/C25H27F3N4O2/c1-15-8-18(32(5)30-15)13-31(4)23-9-16(6-7-20(23)25(2,3)14-33)24(34)29-12-19-21(27)10-17(26)11-22(19)28/h6-11,14H,12-13H2,1-5H3,(H,29,34)
• InChIKey: RXXAZPXQSABSMR-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide?

The IUPAC name of 3-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide (CID 142502480) is 3-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide.

What is the SMILES notation for 3-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide?

The canonical SMILES for 3-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide is Cc1cc(CN(C)c2cc(C(=O)NCc3c(F)cc(F)cc3F)ccc2C(C)(C)C=O)n(C)n1.

What is the InChIKey of 3-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide?

The InChIKey is RXXAZPXQSABSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c1-15-8-18(32(5)30-15)13-31(4)23-9-16(6-7-20(23)25(2,3)14-33)24(34)29-12-19-21(27)10-17(26)11-22(19)28/h6-11,14H,12-13H2,1-5H3,(H,29,34).

What are the key properties of 3-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide?

3-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide has a molecular weight of 472.51 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,5-dimethylpyrazol-3-yl)methyl-methylamino]-4-(2-methyl-1-oxopropan-2-yl)-N-[(2,4,6-trifluorophenyl)methyl]benzamide is sourced from PubChem (CID 142502480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).