N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide

C21H14Cl2F3N3O4S — CID 505143

About N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide

N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide (PubChem CID 505143) has the molecular formula C21H14Cl2F3N3O4S and a molecular weight of 532.33 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide.

Molecular Properties

• Compound Name: N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide
• PubChem CID: 505143
• Molecular Formula: C21H14Cl2F3N3O4S
• Molecular Weight: 532.33 g/mol
• Exact Mass: 531.00
• IUPAC Name: N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide
• SMILES: O=C(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1cccc(S(=O)(=O)C(F)(F)F)c1)c1ncccn1
• InChI: InChI=1S/C21H14Cl2F3N3O4S/c22-16-6-5-13(9-17(16)23)12-29(19(31)11-18(30)20-27-7-2-8-28-20)14-3-1-4-15(10-14)34(32,33)21(24,25)26/h1-10H,11-12H2
• InChIKey: GGNRYKCTSAISRQ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 97.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.33
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide?

The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide (CID 505143) is N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide.

What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide?

The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide is O=C(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1cccc(S(=O)(=O)C(F)(F)F)c1)c1ncccn1.

What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide?

The InChIKey is GGNRYKCTSAISRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F3N3O4S/c22-16-6-5-13(9-17(16)23)12-29(19(31)11-18(30)20-27-7-2-8-28-20)14-3-1-4-15(10-14)34(32,33)21(24,25)26/h1-10H,11-12H2.

What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide?

N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide has a molecular weight of 532.33 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide is sourced from PubChem (CID 505143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).