4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid

C27H25BrF3N3O6S — CID 68835022

About 4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid

4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68835022) has the molecular formula C27H25BrF3N3O6S and a molecular weight of 656.48 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 68835022
• Molecular Formula: C27H25BrF3N3O6S
• Molecular Weight: 656.48 g/mol
• Exact Mass: 655.06
• IUPAC Name: 4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid
• SMILES: O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(C(=O)N(c3ccccc3)C(F)(F)F)C3CCNCC3)c2)c1Br
• InChI: InChI=1S/C27H25BrF3N3O6S/c28-20-22(40-14-19(35)36)24(26(38)39)41-23(20)16-5-4-6-17(13-16)33-21(15-9-11-32-12-10-15)25(37)34(27(29,30)31)18-7-2-1-3-8-18/h1-8,13,15,21,32-33H,9-12,14H2,(H,35,36)(H,38,39)
• InChIKey: YUVFZEYQSKRPHP-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.48
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid?

The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid (CID 68835022) is 4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(C(=O)N(c3ccccc3)C(F)(F)F)C3CCNCC3)c2)c1Br.

What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid?

The InChIKey is YUVFZEYQSKRPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrF3N3O6S/c28-20-22(40-14-19(35)36)24(26(38)39)41-23(20)16-5-4-6-17(13-16)33-21(15-9-11-32-12-10-15)25(37)34(27(29,30)31)18-7-2-1-3-8-18/h1-8,13,15,21,32-33H,9-12,14H2,(H,35,36)(H,38,39).

What are the key properties of 4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid?

4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 656.48 g/mol, XLogP of 5.67, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68835022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).