N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)

C32H38F8N4O7S — CID 87354761

About N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)

N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87354761) has the molecular formula C32H38F8N4O7S and a molecular weight of 774.73 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87354761
• Molecular Formula: C32H38F8N4O7S
• Molecular Weight: 774.73 g/mol
• Exact Mass: 774.23
• IUPAC Name: N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(CCNCCc1cc(F)ccc1F)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H36F2N4O3S.2C2HF3O2/c29-21-7-8-23(30)20(18-21)11-14-31-15-12-25(36)34(22-4-2-1-3-5-22)17-16-32-13-10-19-6-9-24(35)26-27(19)38-28(37)33-26;2*3-2(4,5)1(6)7/h6-9,18,22,31-32,35H,1-5,10-17H2,(H,33,37);2*(H,6,7)
• InChIKey: GPTDLCSBHXRTIC-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 172.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.73
LogP ≤ 5	5.36
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-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 87354761) is N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) is O=C(CCNCCc1cc(F)ccc1F)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GPTDLCSBHXRTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4O3S.2C2HF3O2/c29-21-7-8-23(30)20(18-21)11-14-31-15-12-25(36)34(22-4-2-1-3-5-22)17-16-32-13-10-19-6-9-24(35)26-27(19)38-28(37)33-26;2*3-2(4,5)1(6)7/h6-9,18,22,31-32,35H,1-5,10-17H2,(H,33,37);2*(H,6,7).

What are the key properties of N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 774.73 g/mol, XLogP of 5.36, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87354761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).