methyl 3-[4-[(2-acetyl-5-sulfanyl-1,3-dihydroisoindole-1-carbonyl)amino]phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate

C23H20F6N2O4S — CID 142495444

About methyl 3-[4-[(2-acetyl-5-sulfanyl-1,3-dihydroisoindole-1-carbonyl)amino]phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate

methyl 3-[4-[(2-acetyl-5-sulfanyl-1,3-dihydroisoindole-1-carbonyl)amino]phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate (PubChem CID 142495444) has the molecular formula C23H20F6N2O4S and a molecular weight of 534.48 g/mol. Its IUPAC name is methyl 3-[4-[(2-acetyl-5-sulfanyl-1,3-dihydroisoindole-1-carbonyl)amino]phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[(2-acetyl-5-sulfanyl-1,3-dihydroisoindole-1-carbonyl)amino]phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate
• PubChem CID: 142495444
• Molecular Formula: C23H20F6N2O4S
• Molecular Weight: 534.48 g/mol
• Exact Mass: 534.10
• IUPAC Name: methyl 3-[4-[(2-acetyl-5-sulfanyl-1,3-dihydroisoindole-1-carbonyl)amino]phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate
• SMILES: COC(=O)CC(c1ccc(NC(=O)C2c3ccc(S)cc3CN2C(C)=O)cc1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C23H20F6N2O4S/c1-12(32)31-11-13-9-16(36)7-8-17(13)19(31)20(34)30-15-5-3-14(4-6-15)21(22(24,25)26,23(27,28)29)10-18(33)35-2/h3-9,19,36H,10-11H2,1-2H3,(H,30,34)
• InChIKey: FWRGFCIIIIMXCC-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 75.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.48
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2-acetyl-5-sulfanyl-1,3-dihydroisoindole-1-carbonyl)amino]phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate?

The IUPAC name of methyl 3-[4-[(2-acetyl-5-sulfanyl-1,3-dihydroisoindole-1-carbonyl)amino]phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate (CID 142495444) is methyl 3-[4-[(2-acetyl-5-sulfanyl-1,3-dihydroisoindole-1-carbonyl)amino]phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate.

What is the SMILES notation for methyl 3-[4-[(2-acetyl-5-sulfanyl-1,3-dihydroisoindole-1-carbonyl)amino]phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate?

The canonical SMILES for methyl 3-[4-[(2-acetyl-5-sulfanyl-1,3-dihydroisoindole-1-carbonyl)amino]phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate is COC(=O)CC(c1ccc(NC(=O)C2c3ccc(S)cc3CN2C(C)=O)cc1)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of methyl 3-[4-[(2-acetyl-5-sulfanyl-1,3-dihydroisoindole-1-carbonyl)amino]phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate?

The InChIKey is FWRGFCIIIIMXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N2O4S/c1-12(32)31-11-13-9-16(36)7-8-17(13)19(31)20(34)30-15-5-3-14(4-6-15)21(22(24,25)26,23(27,28)29)10-18(33)35-2/h3-9,19,36H,10-11H2,1-2H3,(H,30,34).

What are the key properties of methyl 3-[4-[(2-acetyl-5-sulfanyl-1,3-dihydroisoindole-1-carbonyl)amino]phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate?

methyl 3-[4-[(2-acetyl-5-sulfanyl-1,3-dihydroisoindole-1-carbonyl)amino]phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate has a molecular weight of 534.48 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[(2-acetyl-5-sulfanyl-1,3-dihydroisoindole-1-carbonyl)amino]phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate is sourced from PubChem (CID 142495444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).