[1-[5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-2,4-difluorophenyl]-2-oxoimidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate

C26H20F7N4O5+ — CID 118496763

About [1-[5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-2,4-difluorophenyl]-2-oxoimidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate

[1-[5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-2,4-difluorophenyl]-2-oxoimidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 118496763) has the molecular formula C26H20F7N4O5+ and a molecular weight of 601.46 g/mol. Its IUPAC name is [1-[5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-2,4-difluorophenyl]-2-oxoimidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-2,4-difluorophenyl]-2-oxoimidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 118496763
• Molecular Formula: C26H20F7N4O5+
• Molecular Weight: 601.46 g/mol
• Exact Mass: 601.13
• IUPAC Name: [1-[5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-2,4-difluorophenyl]-2-oxoimidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate
• SMILES: O=C(c1cc([N+]2(OC(=O)C(F)(F)F)CCNC2=O)c(F)cc1F)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
• InChI: InChI=1S/C26H19F7N4O5/c27-16-12-17(28)19(37(10-8-34-24(37)40)42-23(39)26(31,32)33)11-15(16)22(38)36-9-7-25(29,30)20(13-36)41-21-6-5-14-3-1-2-4-18(14)35-21/h1-6,11-12,20H,7-10,13H2/p+1/t20-,37?/m0/s1
• InChIKey: CBEXGFKEENVTKE-PTJRXNEBSA-O
• XLogP: 4.49
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.46
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-2,4-difluorophenyl]-2-oxoimidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-2,4-difluorophenyl]-2-oxoimidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 118496763) is [1-[5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-2,4-difluorophenyl]-2-oxoimidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-2,4-difluorophenyl]-2-oxoimidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-2,4-difluorophenyl]-2-oxoimidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate is O=C(c1cc([N+]2(OC(=O)C(F)(F)F)CCNC2=O)c(F)cc1F)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1.

What is the InChIKey of [1-[5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-2,4-difluorophenyl]-2-oxoimidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is CBEXGFKEENVTKE-PTJRXNEBSA-O. The full InChI is InChI=1S/C26H19F7N4O5/c27-16-12-17(28)19(37(10-8-34-24(37)40)42-23(39)26(31,32)33)11-15(16)22(38)36-9-7-25(29,30)20(13-36)41-21-6-5-14-3-1-2-4-18(14)35-21/h1-6,11-12,20H,7-10,13H2/p+1/t20-,37?/m0/s1.

What are the key properties of [1-[5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-2,4-difluorophenyl]-2-oxoimidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?

[1-[5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-2,4-difluorophenyl]-2-oxoimidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 601.46 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-2,4-difluorophenyl]-2-oxoimidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 118496763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).