2-chloro-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide

C22H20ClF3N2O2 — CID 42937853

About 2-chloro-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide

2-chloro-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide (PubChem CID 42937853) has the molecular formula C22H20ClF3N2O2 and a molecular weight of 436.86 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide
• PubChem CID: 42937853
• Molecular Formula: C22H20ClF3N2O2
• Molecular Weight: 436.86 g/mol
• Exact Mass: 436.12
• IUPAC Name: 2-chloro-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide
• SMILES: CC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCC#Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C22H20ClF3N2O2/c1-14(2)19(28-20(29)17-10-3-4-11-18(17)23)21(30)27-12-6-8-15-7-5-9-16(13-15)22(24,25)26/h3-5,7,9-11,13-14,19H,12H2,1-2H3,(H,27,30)(H,28,29)
• InChIKey: UTNSMQYAVCKAPJ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.86
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide?

The IUPAC name of 2-chloro-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide (CID 42937853) is 2-chloro-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide?

The canonical SMILES for 2-chloro-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCC#Cc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-chloro-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide?

The InChIKey is UTNSMQYAVCKAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O2/c1-14(2)19(28-20(29)17-10-3-4-11-18(17)23)21(30)27-12-6-8-15-7-5-9-16(13-15)22(24,25)26/h3-5,7,9-11,13-14,19H,12H2,1-2H3,(H,27,30)(H,28,29).

What are the key properties of 2-chloro-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide?

2-chloro-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide has a molecular weight of 436.86 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide is sourced from PubChem (CID 42937853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).