[[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl 2,2-dimethylpropanoate

C23H29ClF3N3O5 — CID 167224355

About [[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl 2,2-dimethylpropanoate

[[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl 2,2-dimethylpropanoate (PubChem CID 167224355) has the molecular formula C23H29ClF3N3O5 and a molecular weight of 519.95 g/mol. Its IUPAC name is [[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl 2,2-dimethylpropanoate
• PubChem CID: 167224355
• Molecular Formula: C23H29ClF3N3O5
• Molecular Weight: 519.95 g/mol
• Exact Mass: 519.17
• IUPAC Name: [[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl 2,2-dimethylpropanoate
• SMILES: CN(COC(=O)C(C)(C)C)C(=O)C(CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1)N(C)C=O
• InChI: InChI=1S/C23H29ClF3N3O5/c1-22(2,3)21(34)35-13-29(5)20(33)18(28(4)12-31)6-7-19(32)30-10-14-8-16(23(25,26)27)17(24)9-15(14)11-30/h8-9,12,18H,6-7,10-11,13H2,1-5H3
• InChIKey: IPPWLZQWFRKLGE-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 87.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.95
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl 2,2-dimethylpropanoate?

The IUPAC name of [[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl 2,2-dimethylpropanoate (CID 167224355) is [[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl 2,2-dimethylpropanoate is CN(COC(=O)C(C)(C)C)C(=O)C(CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1)N(C)C=O.

What is the InChIKey of [[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl 2,2-dimethylpropanoate?

The InChIKey is IPPWLZQWFRKLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClF3N3O5/c1-22(2,3)21(34)35-13-29(5)20(33)18(28(4)12-31)6-7-19(32)30-10-14-8-16(23(25,26)27)17(24)9-15(14)11-30/h8-9,12,18H,6-7,10-11,13H2,1-5H3.

What are the key properties of [[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl 2,2-dimethylpropanoate?

[[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl 2,2-dimethylpropanoate has a molecular weight of 519.95 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 167224355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).