2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide

C46H32Cl2F6N8O4 — CID 87691767

About 2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide

2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide (PubChem CID 87691767) has the molecular formula C46H32Cl2F6N8O4 and a molecular weight of 945.71 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide.

Molecular Properties

• Compound Name: 2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide
• PubChem CID: 87691767
• Molecular Formula: C46H32Cl2F6N8O4
• Molecular Weight: 945.71 g/mol
• Exact Mass: 944.18
• IUPAC Name: 2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide
• SMILES: Cc1ccc2c(c1)c(C(=O)C(=O)Nc1ccncn1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1.Cc1ccc2c(c1)c(C(=O)C(=O)Nc1ccncn1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/2C23H16ClF3N4O2/c2*1-13-2-7-17-16(10-13)19(20(32)22(33)30-18-8-9-28-12-29-18)21(23(25,26)27)31(17)11-14-3-5-15(24)6-4-14/h2*2-10,12H,11H2,1H3,(H,28,29,30,33)
• InChIKey: TXUKRSRUUHHZID-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 153.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.71
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide?

The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide (CID 87691767) is 2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide.

What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide?

The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide is Cc1ccc2c(c1)c(C(=O)C(=O)Nc1ccncn1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1.Cc1ccc2c(c1)c(C(=O)C(=O)Nc1ccncn1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1.

What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide?

The InChIKey is TXUKRSRUUHHZID-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H16ClF3N4O2/c2*1-13-2-7-17-16(10-13)19(20(32)22(33)30-18-8-9-28-12-29-18)21(23(25,26)27)31(17)11-14-3-5-15(24)6-4-14/h2*2-10,12H,11H2,1H3,(H,28,29,30,33).

What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide?

2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide has a molecular weight of 945.71 g/mol, XLogP of 10.56, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4-chlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-2-oxo-N-pyrimidin-4-ylacetamide is sourced from PubChem (CID 87691767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).