[1-[3-oxo-3-[2,3,5,6-tetrafluoro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C39H37F4N5O6 — CID 87444236

About [1-[3-oxo-3-[2,3,5,6-tetrafluoro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[3-oxo-3-[2,3,5,6-tetrafluoro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 87444236) has the molecular formula C39H37F4N5O6 and a molecular weight of 747.75 g/mol. Its IUPAC name is [1-[3-oxo-3-[2,3,5,6-tetrafluoro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[3-oxo-3-[2,3,5,6-tetrafluoro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 87444236
• Molecular Formula: C39H37F4N5O6
• Molecular Weight: 747.75 g/mol
• Exact Mass: 747.27
• IUPAC Name: [1-[3-oxo-3-[2,3,5,6-tetrafluoro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1c(F)c(F)c(CNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c(F)c1F
• InChI: InChI=1S/C39H37F4N5O6/c40-33-27(20-44-21-30(50)25-10-12-29(49)37-26(25)11-13-31(51)46-37)34(41)36(43)38(35(33)42)47-32(52)16-19-48-17-14-23(15-18-48)54-39(53)45-28-9-5-4-8-24(28)22-6-2-1-3-7-22/h1-13,23,30,44,49-50H,14-21H2,(H,45,53)(H,46,51)(H,47,52)/t30-/m1/s1
• InChIKey: IFTZKYSSSUEWAT-SSEXGKCCSA-N
• XLogP: 6.32
• TPSA: 156.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.75
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-oxo-3-[2,3,5,6-tetrafluoro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[3-oxo-3-[2,3,5,6-tetrafluoro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 87444236) is [1-[3-oxo-3-[2,3,5,6-tetrafluoro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[3-oxo-3-[2,3,5,6-tetrafluoro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[3-oxo-3-[2,3,5,6-tetrafluoro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1c(F)c(F)c(CNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c(F)c1F.

What is the InChIKey of [1-[3-oxo-3-[2,3,5,6-tetrafluoro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is IFTZKYSSSUEWAT-SSEXGKCCSA-N. The full InChI is InChI=1S/C39H37F4N5O6/c40-33-27(20-44-21-30(50)25-10-12-29(49)37-26(25)11-13-31(51)46-37)34(41)36(43)38(35(33)42)47-32(52)16-19-48-17-14-23(15-18-48)54-39(53)45-28-9-5-4-8-24(28)22-6-2-1-3-7-22/h1-13,23,30,44,49-50H,14-21H2,(H,45,53)(H,46,51)(H,47,52)/t30-/m1/s1.

What are the key properties of [1-[3-oxo-3-[2,3,5,6-tetrafluoro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[3-oxo-3-[2,3,5,6-tetrafluoro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 747.75 g/mol, XLogP of 6.32, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-oxo-3-[2,3,5,6-tetrafluoro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 87444236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).