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

C32H39ClF6N4O8S — CID 87354350

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

3-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87354350) has the molecular formula C32H39ClF6N4O8S and a molecular weight of 789.19 g/mol. Its IUPAC name is 3-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-N-cyclohexyl-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: 3-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87354350
• Molecular Formula: C32H39ClF6N4O8S
• Molecular Weight: 789.19 g/mol
• Exact Mass: 788.21
• IUPAC Name: 3-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-N-cyclohexyl-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(CCNCCc1ccc(O)c(Cl)c1)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/C28H37ClN4O4S.2C2HF3O2/c29-22-18-19(6-8-23(22)34)10-13-30-15-12-25(36)33(21-4-2-1-3-5-21)17-16-31-14-11-20-7-9-24(35)26-27(20)38-28(37)32-26;2*3-2(4,5)1(6)7/h6-9,18,21,30-31,34-35H,1-5,10-17H2,(H,32,37);2*(H,6,7)
• InChIKey: AUXOTRROMBBQEN-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 192.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.19
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-N-cyclohexyl-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 3-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 87354350) is 3-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-N-cyclohexyl-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 3-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-N-cyclohexyl-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 3-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-N-cyclohexyl-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(CCNCCc1ccc(O)c(Cl)c1)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 3-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-N-cyclohexyl-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 AUXOTRROMBBQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN4O4S.2C2HF3O2/c29-22-18-19(6-8-23(22)34)10-13-30-15-12-25(36)33(21-4-2-1-3-5-21)17-16-31-14-11-20-7-9-24(35)26-27(20)38-28(37)32-26;2*3-2(4,5)1(6)7/h6-9,18,21,30-31,34-35H,1-5,10-17H2,(H,32,37);2*(H,6,7).

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

3-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-N-cyclohexyl-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 789.19 g/mol, XLogP of 5.44, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-N-cyclohexyl-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 87354350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).