5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide

C26H24Cl2FN5O5 — CID 505230

About 5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide

5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide (PubChem CID 505230) has the molecular formula C26H24Cl2FN5O5 and a molecular weight of 576.41 g/mol. Its IUPAC name is 5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide
• PubChem CID: 505230
• Molecular Formula: C26H24Cl2FN5O5
• Molecular Weight: 576.41 g/mol
• Exact Mass: 575.11
• IUPAC Name: 5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide
• SMILES: CNC(=O)c1cc(C(=O)N(C)C)cc(N(Cc2ccc(Cl)c(Cl)c2F)C(=O)CC(=O)c2nccc(OC)n2)c1
• InChI: InChI=1S/C26H24Cl2FN5O5/c1-30-25(37)15-9-16(26(38)33(2)3)11-17(10-15)34(13-14-5-6-18(27)22(28)23(14)29)21(36)12-19(35)24-31-8-7-20(32-24)39-4/h5-11H,12-13H2,1-4H3,(H,30,37)
• InChIKey: UOSXKENYJJUFDI-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.41
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide?

The IUPAC name of 5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide (CID 505230) is 5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide?

The canonical SMILES for 5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide is CNC(=O)c1cc(C(=O)N(C)C)cc(N(Cc2ccc(Cl)c(Cl)c2F)C(=O)CC(=O)c2nccc(OC)n2)c1.

What is the InChIKey of 5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide?

The InChIKey is UOSXKENYJJUFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2FN5O5/c1-30-25(37)15-9-16(26(38)33(2)3)11-17(10-15)34(13-14-5-6-18(27)22(28)23(14)29)21(36)12-19(35)24-31-8-7-20(32-24)39-4/h5-11H,12-13H2,1-4H3,(H,30,37).

What are the key properties of 5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide?

5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide has a molecular weight of 576.41 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,3-N,3-N-trimethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 505230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).