2-[(4R)-4-(4-cyano-2-methylsulfonylphenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetamide

C23H18F3N5O4S — CID 58133835

About 2-[(4R)-4-(4-cyano-2-methylsulfonylphenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetamide

2-[(4R)-4-(4-cyano-2-methylsulfonylphenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetamide (PubChem CID 58133835) has the molecular formula C23H18F3N5O4S and a molecular weight of 517.49 g/mol. Its IUPAC name is 2-[(4R)-4-(4-cyano-2-methylsulfonylphenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-4-(4-cyano-2-methylsulfonylphenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetamide
• PubChem CID: 58133835
• Molecular Formula: C23H18F3N5O4S
• Molecular Weight: 517.49 g/mol
• Exact Mass: 517.10
• IUPAC Name: 2-[(4R)-4-(4-cyano-2-methylsulfonylphenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetamide
• SMILES: [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(N)=O)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O
• InChI: InChI=1S/C23H18F3N5O4S/c1-13-20(29-2)21(17-8-7-14(11-27)9-18(17)36(3,34)35)30(12-19(28)32)22(33)31(13)16-6-4-5-15(10-16)23(24,25)26/h4-10,21H,12H2,1,3H3,(H2,28,32)/t21-/m1/s1
• InChIKey: UDTSARHXNVUSRL-OAQYLSRUSA-N
• XLogP: 3.60
• TPSA: 128.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.49
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(4-cyano-2-methylsulfonylphenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetamide?

The IUPAC name of 2-[(4R)-4-(4-cyano-2-methylsulfonylphenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetamide (CID 58133835) is 2-[(4R)-4-(4-cyano-2-methylsulfonylphenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetamide.

What is the SMILES notation for 2-[(4R)-4-(4-cyano-2-methylsulfonylphenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetamide?

The canonical SMILES for 2-[(4R)-4-(4-cyano-2-methylsulfonylphenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetamide is [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(N)=O)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O.

What is the InChIKey of 2-[(4R)-4-(4-cyano-2-methylsulfonylphenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetamide?

The InChIKey is UDTSARHXNVUSRL-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H18F3N5O4S/c1-13-20(29-2)21(17-8-7-14(11-27)9-18(17)36(3,34)35)30(12-19(28)32)22(33)31(13)16-6-4-5-15(10-16)23(24,25)26/h4-10,21H,12H2,1,3H3,(H2,28,32)/t21-/m1/s1.

What are the key properties of 2-[(4R)-4-(4-cyano-2-methylsulfonylphenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetamide?

2-[(4R)-4-(4-cyano-2-methylsulfonylphenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetamide has a molecular weight of 517.49 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-(4-cyano-2-methylsulfonylphenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetamide is sourced from PubChem (CID 58133835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).