4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-(2,2,2-trifluoroethyl)quinoline-8-carboxamide

C29H28F3N3O4 — CID 70163628

About 4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-(2,2,2-trifluoroethyl)quinoline-8-carboxamide

4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-(2,2,2-trifluoroethyl)quinoline-8-carboxamide (PubChem CID 70163628) has the molecular formula C29H28F3N3O4 and a molecular weight of 539.55 g/mol. Its IUPAC name is 4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-(2,2,2-trifluoroethyl)quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-(2,2,2-trifluoroethyl)quinoline-8-carboxamide
• PubChem CID: 70163628
• Molecular Formula: C29H28F3N3O4
• Molecular Weight: 539.55 g/mol
• Exact Mass: 539.20
• IUPAC Name: 4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-(2,2,2-trifluoroethyl)quinoline-8-carboxamide
• SMILES: O=C(NCC(F)(F)F)c1cccc2c(Oc3ccc(CCNC[C@H](O)COc4ccccc4)cc3)ccnc12
• InChI: InChI=1S/C29H28F3N3O4/c30-29(31,32)19-35-28(37)25-8-4-7-24-26(14-16-34-27(24)25)39-23-11-9-20(10-12-23)13-15-33-17-21(36)18-38-22-5-2-1-3-6-22/h1-12,14,16,21,33,36H,13,15,17-19H2,(H,35,37)/t21-/m0/s1
• InChIKey: FSOXNLISHYBNMD-NRFANRHFSA-N
• XLogP: 4.89
• TPSA: 92.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-(2,2,2-trifluoroethyl)quinoline-8-carboxamide?

The IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-(2,2,2-trifluoroethyl)quinoline-8-carboxamide (CID 70163628) is 4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-(2,2,2-trifluoroethyl)quinoline-8-carboxamide.

What is the SMILES notation for 4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-(2,2,2-trifluoroethyl)quinoline-8-carboxamide?

The canonical SMILES for 4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-(2,2,2-trifluoroethyl)quinoline-8-carboxamide is O=C(NCC(F)(F)F)c1cccc2c(Oc3ccc(CCNC[C@H](O)COc4ccccc4)cc3)ccnc12.

What is the InChIKey of 4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-(2,2,2-trifluoroethyl)quinoline-8-carboxamide?

The InChIKey is FSOXNLISHYBNMD-NRFANRHFSA-N. The full InChI is InChI=1S/C29H28F3N3O4/c30-29(31,32)19-35-28(37)25-8-4-7-24-26(14-16-34-27(24)25)39-23-11-9-20(10-12-23)13-15-33-17-21(36)18-38-22-5-2-1-3-6-22/h1-12,14,16,21,33,36H,13,15,17-19H2,(H,35,37)/t21-/m0/s1.

What are the key properties of 4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-(2,2,2-trifluoroethyl)quinoline-8-carboxamide?

4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-(2,2,2-trifluoroethyl)quinoline-8-carboxamide has a molecular weight of 539.55 g/mol, XLogP of 4.89, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-(2,2,2-trifluoroethyl)quinoline-8-carboxamide is sourced from PubChem (CID 70163628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).