[(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

C25H23ClF3N3O3 — CID 10174520

About [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

[(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (PubChem CID 10174520) has the molecular formula C25H23ClF3N3O3 and a molecular weight of 505.92 g/mol. Its IUPAC name is [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
• PubChem CID: 10174520
• Molecular Formula: C25H23ClF3N3O3
• Molecular Weight: 505.92 g/mol
• Exact Mass: 505.14
• IUPAC Name: [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
• SMILES: CCc1nc(-c2ccc(C(F)(F)F)cc2Cl)n(C)c(=O)c1N[C@@H]1c2ccccc2C[C@@H]1OC(C)=O
• InChI: InChI=1S/C25H23ClF3N3O3/c1-4-19-22(31-21-16-8-6-5-7-14(16)11-20(21)35-13(2)33)24(34)32(3)23(30-19)17-10-9-15(12-18(17)26)25(27,28)29/h5-10,12,20-21,31H,4,11H2,1-3H3/t20-,21+/m0/s1
• InChIKey: VTTHJXHLVUJLRU-LEWJYISDSA-N
• XLogP: 5.32
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.92
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?

The IUPAC name of [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (CID 10174520) is [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.

What is the SMILES notation for [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?

The canonical SMILES for [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is CCc1nc(-c2ccc(C(F)(F)F)cc2Cl)n(C)c(=O)c1N[C@@H]1c2ccccc2C[C@@H]1OC(C)=O.

What is the InChIKey of [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?

The InChIKey is VTTHJXHLVUJLRU-LEWJYISDSA-N. The full InChI is InChI=1S/C25H23ClF3N3O3/c1-4-19-22(31-21-16-8-6-5-7-14(16)11-20(21)35-13(2)33)24(34)32(3)23(30-19)17-10-9-15(12-18(17)26)25(27,28)29/h5-10,12,20-21,31H,4,11H2,1-3H3/t20-,21+/m0/s1.

What are the key properties of [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?

[(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate has a molecular weight of 505.92 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is sourced from PubChem (CID 10174520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).