[1-[3-[4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)

C42H43F6N5O9S — CID 25024075

About [1-[3-[4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)

[1-[3-[4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 25024075) has the molecular formula C42H43F6N5O9S and a molecular weight of 907.89 g/mol. Its IUPAC name is [1-[3-[4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [1-[3-[4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 25024075
• Molecular Formula: C42H43F6N5O9S
• Molecular Weight: 907.89 g/mol
• Exact Mass: 907.27
• IUPAC Name: [1-[3-[4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1ccc(CCNCCc2ccc(O)c3[nH]c(=O)sc23)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C38H41N5O5S.2C2HF3O2/c44-33-15-12-28(36-35(33)42-38(47)49-36)17-22-39-21-16-26-10-13-29(14-11-26)40-34(45)20-25-43-23-18-30(19-24-43)48-37(46)41-32-9-5-4-8-31(32)27-6-2-1-3-7-27;2*3-2(4,5)1(6)7/h1-15,30,39,44H,16-25H2,(H,40,45)(H,41,46)(H,42,47);2*(H,6,7)
• InChIKey: WQLPDEYMJVNAHS-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 210.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.89
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [1-[3-[4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid) (CID 25024075) is [1-[3-[4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [1-[3-[4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [1-[3-[4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid) is O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1ccc(CCNCCc2ccc(O)c3[nH]c(=O)sc23)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [1-[3-[4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WQLPDEYMJVNAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N5O5S.2C2HF3O2/c44-33-15-12-28(36-35(33)42-38(47)49-36)17-22-39-21-16-26-10-13-29(14-11-26)40-34(45)20-25-43-23-18-30(19-24-43)48-37(46)41-32-9-5-4-8-31(32)27-6-2-1-3-7-27;2*3-2(4,5)1(6)7/h1-15,30,39,44H,16-25H2,(H,40,45)(H,41,46)(H,42,47);2*(H,6,7).

What are the key properties of [1-[3-[4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)?

[1-[3-[4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 907.89 g/mol, XLogP of 7.65, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 25024075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).