[1-[4-[[1-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate

C25H30F3N7O7 — CID 175195667

About [1-[4-[[1-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate

[1-[4-[[1-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate (PubChem CID 175195667) has the molecular formula C25H30F3N7O7 and a molecular weight of 597.55 g/mol. Its IUPAC name is [1-[4-[[1-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate.

Molecular Properties

• Compound Name: [1-[4-[[1-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate
• PubChem CID: 175195667
• Molecular Formula: C25H30F3N7O7
• Molecular Weight: 597.55 g/mol
• Exact Mass: 597.22
• IUPAC Name: [1-[4-[[1-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate
• SMILES: CON(C)C(=O)Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)OC(N)=O)CC3)nc2=O)cc1C(F)(F)F
• InChI: InChI=1S/C25H30F3N7O7/c1-24(2,42-21(29)38)20(37)33-9-11-34(12-10-33)22(39)30-18-7-8-35(23(40)31-18)16-6-5-15(13-19(36)32(3)41-4)17(14-16)25(26,27)28/h5-8,14H,9-13H2,1-4H3,(H2,29,38)(H,30,31,39,40)
• InChIKey: QAGQZNJHNNROHZ-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 169.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.55
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[1-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate?

The IUPAC name of [1-[4-[[1-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate (CID 175195667) is [1-[4-[[1-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate.

What is the SMILES notation for [1-[4-[[1-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate?

The canonical SMILES for [1-[4-[[1-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate is CON(C)C(=O)Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)OC(N)=O)CC3)nc2=O)cc1C(F)(F)F.

What is the InChIKey of [1-[4-[[1-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate?

The InChIKey is QAGQZNJHNNROHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O7/c1-24(2,42-21(29)38)20(37)33-9-11-34(12-10-33)22(39)30-18-7-8-35(23(40)31-18)16-6-5-15(13-19(36)32(3)41-4)17(14-16)25(26,27)28/h5-8,14H,9-13H2,1-4H3,(H2,29,38)(H,30,31,39,40).

What are the key properties of [1-[4-[[1-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate?

[1-[4-[[1-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate has a molecular weight of 597.55 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[1-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate is sourced from PubChem (CID 175195667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).