N-(2,2-dimethylpropyl)-3-[2-(3-fluorophenyl)ethyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid)

C31H39F7N4O7S — CID 87439954

About N-(2,2-dimethylpropyl)-3-[2-(3-fluorophenyl)ethyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid)

N-(2,2-dimethylpropyl)-3-[2-(3-fluorophenyl)ethyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87439954) has the molecular formula C31H39F7N4O7S and a molecular weight of 744.73 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-3-[2-(3-fluorophenyl)ethyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-(2,2-dimethylpropyl)-3-[2-(3-fluorophenyl)ethyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87439954
• Molecular Formula: C31H39F7N4O7S
• Molecular Weight: 744.73 g/mol
• Exact Mass: 744.24
• IUPAC Name: N-(2,2-dimethylpropyl)-3-[2-(3-fluorophenyl)ethyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)(C)CNC(=O)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)CCc1cccc(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H37FN4O3S.2C2HF3O2/c1-27(2,3)18-30-23(34)11-15-32(14-10-19-5-4-6-21(28)17-19)16-13-29-12-9-20-7-8-22(33)24-25(20)36-26(35)31-24;2*3-2(4,5)1(6)7/h4-8,17,29,33H,9-16,18H2,1-3H3,(H,30,34)(H,31,35);2*(H,6,7)
• InChIKey: VGSIITLVRSKGSC-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 172.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.73
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-3-[2-(3-fluorophenyl)ethyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-(2,2-dimethylpropyl)-3-[2-(3-fluorophenyl)ethyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 87439954) is N-(2,2-dimethylpropyl)-3-[2-(3-fluorophenyl)ethyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-(2,2-dimethylpropyl)-3-[2-(3-fluorophenyl)ethyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-(2,2-dimethylpropyl)-3-[2-(3-fluorophenyl)ethyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)CNC(=O)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)CCc1cccc(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2,2-dimethylpropyl)-3-[2-(3-fluorophenyl)ethyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VGSIITLVRSKGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN4O3S.2C2HF3O2/c1-27(2,3)18-30-23(34)11-15-32(14-10-19-5-4-6-21(28)17-19)16-13-29-12-9-20-7-8-22(33)24-25(20)36-26(35)31-24;2*3-2(4,5)1(6)7/h4-8,17,29,33H,9-16,18H2,1-3H3,(H,30,34)(H,31,35);2*(H,6,7).

What are the key properties of N-(2,2-dimethylpropyl)-3-[2-(3-fluorophenyl)ethyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid)?

N-(2,2-dimethylpropyl)-3-[2-(3-fluorophenyl)ethyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 744.73 g/mol, XLogP of 4.93, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-dimethylpropyl)-3-[2-(3-fluorophenyl)ethyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87439954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).