N-cycloheptyl-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)

C33H40F8N4O7S — CID 87354398

About N-cycloheptyl-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-cycloheptyl-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 87354398) has the molecular formula C33H40F8N4O7S and a molecular weight of 788.75 g/mol. Its IUPAC name is N-cycloheptyl-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-cycloheptyl-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: 87354398
• Molecular Formula: C33H40F8N4O7S
• Molecular Weight: 788.75 g/mol
• Exact Mass: 788.25
• IUPAC Name: N-cycloheptyl-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)C1CCCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H38F2N4O3S.2C2HF3O2/c30-22-8-9-24(31)21(19-22)12-15-32-16-13-26(37)35(23-5-3-1-2-4-6-23)18-17-33-14-11-20-7-10-25(36)27-28(20)39-29(38)34-27;2*3-2(4,5)1(6)7/h7-10,19,23,32-33,36H,1-6,11-18H2,(H,34,38);2*(H,6,7)
• InChIKey: XDXSHMWULYQPGT-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 172.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.75
LogP ≤ 5	5.75
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-cycloheptyl-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-cycloheptyl-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 87354398) is N-cycloheptyl-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-cycloheptyl-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-cycloheptyl-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)C1CCCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-cycloheptyl-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 XDXSHMWULYQPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N4O3S.2C2HF3O2/c30-22-8-9-24(31)21(19-22)12-15-32-16-13-26(37)35(23-5-3-1-2-4-6-23)18-17-33-14-11-20-7-10-25(36)27-28(20)39-29(38)34-27;2*3-2(4,5)1(6)7/h7-10,19,23,32-33,36H,1-6,11-18H2,(H,34,38);2*(H,6,7).

What are the key properties of N-cycloheptyl-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-cycloheptyl-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 788.75 g/mol, XLogP of 5.75, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cycloheptyl-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 87354398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).