(1,1-diethylpiperidin-1-ium-4-yl) N-[5-[3-[2,5-difluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate

C45H48F5N5O8 — CID 66597760

About (1,1-diethylpiperidin-1-ium-4-yl) N-[5-[3-[2,5-difluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate

(1,1-diethylpiperidin-1-ium-4-yl) N-[5-[3-[2,5-difluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate (PubChem CID 66597760) has the molecular formula C45H48F5N5O8 and a molecular weight of 881.90 g/mol. Its IUPAC name is (1,1-diethylpiperidin-1-ium-4-yl) N-[5-[3-[2,5-difluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: (1,1-diethylpiperidin-1-ium-4-yl) N-[5-[3-[2,5-difluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate
• PubChem CID: 66597760
• Molecular Formula: C45H48F5N5O8
• Molecular Weight: 881.90 g/mol
• Exact Mass: 881.34
• IUPAC Name: (1,1-diethylpiperidin-1-ium-4-yl) N-[5-[3-[2,5-difluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate
• SMILES: CC[N+]1(CC)CCC(OC(=O)Nc2cc(CCC(=O)Nc3cc(F)c(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3F)ccc2-c2ccccc2)CC1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C43H47F2N5O6.C2HF3O2/c1-3-50(4-2)20-18-30(19-21-50)56-43(55)48-36-22-27(10-12-31(36)28-8-6-5-7-9-28)11-16-40(53)47-37-24-34(44)29(23-35(37)45)25-46-26-39(52)32-13-15-38(51)42-33(32)14-17-41(54)49-42;3-2(4,5)1(6)7/h5-10,12-15,17,22-24,30,39,46,52H,3-4,11,16,18-21,25-26H2,1-2H3,(H3-,47,48,49,51,53,54,55);(H,6,7)/t39-;/m0./s1
• InChIKey: VKSQUTPODSWZFE-UFUJWDBKSA-N
• XLogP: 6.44
• TPSA: 192.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.90
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,1-diethylpiperidin-1-ium-4-yl) N-[5-[3-[2,5-difluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate?

The IUPAC name of (1,1-diethylpiperidin-1-ium-4-yl) N-[5-[3-[2,5-difluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate (CID 66597760) is (1,1-diethylpiperidin-1-ium-4-yl) N-[5-[3-[2,5-difluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate.

What is the SMILES notation for (1,1-diethylpiperidin-1-ium-4-yl) N-[5-[3-[2,5-difluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate?

The canonical SMILES for (1,1-diethylpiperidin-1-ium-4-yl) N-[5-[3-[2,5-difluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate is CC[N+]1(CC)CCC(OC(=O)Nc2cc(CCC(=O)Nc3cc(F)c(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3F)ccc2-c2ccccc2)CC1.O=C([O-])C(F)(F)F.

What is the InChIKey of (1,1-diethylpiperidin-1-ium-4-yl) N-[5-[3-[2,5-difluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate?

The InChIKey is VKSQUTPODSWZFE-UFUJWDBKSA-N. The full InChI is InChI=1S/C43H47F2N5O6.C2HF3O2/c1-3-50(4-2)20-18-30(19-21-50)56-43(55)48-36-22-27(10-12-31(36)28-8-6-5-7-9-28)11-16-40(53)47-37-24-34(44)29(23-35(37)45)25-46-26-39(52)32-13-15-38(51)42-33(32)14-17-41(54)49-42;3-2(4,5)1(6)7/h5-10,12-15,17,22-24,30,39,46,52H,3-4,11,16,18-21,25-26H2,1-2H3,(H3-,47,48,49,51,53,54,55);(H,6,7)/t39-;/m0./s1.

What are the key properties of (1,1-diethylpiperidin-1-ium-4-yl) N-[5-[3-[2,5-difluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate?

(1,1-diethylpiperidin-1-ium-4-yl) N-[5-[3-[2,5-difluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate has a molecular weight of 881.90 g/mol, XLogP of 6.44, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-diethylpiperidin-1-ium-4-yl) N-[5-[3-[2,5-difluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate is sourced from PubChem (CID 66597760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).