[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)

C40H51F6N3O9 — CID 172781887

About [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)

[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 172781887) has the molecular formula C40H51F6N3O9 and a molecular weight of 831.85 g/mol. Its IUPAC name is [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 172781887
• Molecular Formula: C40H51F6N3O9
• Molecular Weight: 831.85 g/mol
• Exact Mass: 831.35
• IUPAC Name: [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C36H49N3O5.2C2HF3O2/c40-27-30-25-29(17-18-34(30)41)35(42)26-37-21-11-4-2-1-3-5-12-22-39-23-19-31(20-24-39)44-36(43)38-33-16-10-9-15-32(33)28-13-7-6-8-14-28;2*3-2(4,5)1(6)7/h6-10,13-18,25,31,35,37,40-42H,1-5,11-12,19-24,26-27H2,(H,38,43);2*(H,6,7)/t35-;;/m0../s1
• InChIKey: OJGTTXQJBVUOQC-TZDZJGMTSA-N
• XLogP: 7.88
• TPSA: 188.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.85
LogP ≤ 5	7.88
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 [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid) (CID 172781887) is [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid) is O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OJGTTXQJBVUOQC-TZDZJGMTSA-N. The full InChI is InChI=1S/C36H49N3O5.2C2HF3O2/c40-27-30-25-29(17-18-34(30)41)35(42)26-37-21-11-4-2-1-3-5-12-22-39-23-19-31(20-24-39)44-36(43)38-33-16-10-9-15-32(33)28-13-7-6-8-14-28;2*3-2(4,5)1(6)7/h6-10,13-18,25,31,35,37,40-42H,1-5,11-12,19-24,26-27H2,(H,38,43);2*(H,6,7)/t35-;;/m0../s1.

What are the key properties of [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)?

[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 831.85 g/mol, XLogP of 7.88, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 172781887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).