[(1R)-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl] 2,2,2-trifluoroacetate

C32H31F3N2O5 — CID 68560642

About [(1R)-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl] 2,2,2-trifluoroacetate

[(1R)-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl] 2,2,2-trifluoroacetate (PubChem CID 68560642) has the molecular formula C32H31F3N2O5 and a molecular weight of 580.60 g/mol. Its IUPAC name is [(1R)-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1R)-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl] 2,2,2-trifluoroacetate
• PubChem CID: 68560642
• Molecular Formula: C32H31F3N2O5
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.22
• IUPAC Name: [(1R)-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl] 2,2,2-trifluoroacetate
• SMILES: O=C(O[C@@H](CN[C@H]1CCC[C@@H]1OCc1ccccc1)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12)C(F)(F)F
• InChI: InChI=1S/C32H31F3N2O5/c33-32(34,35)31(39)42-28(18-36-25-12-7-13-26(25)40-19-21-8-3-1-4-9-21)23-14-16-27(30-24(23)15-17-29(38)37-30)41-20-22-10-5-2-6-11-22/h1-6,8-11,14-17,25-26,28,36H,7,12-13,18-20H2,(H,37,38)/t25-,26-,28-/m0/s1
• InChIKey: AYQPLHYRLGKOBE-NSVAZKTRSA-N
• XLogP: 5.98
• TPSA: 89.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.60
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1R)-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl] 2,2,2-trifluoroacetate (CID 68560642) is [(1R)-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1R)-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1R)-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl] 2,2,2-trifluoroacetate is O=C(O[C@@H](CN[C@H]1CCC[C@@H]1OCc1ccccc1)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12)C(F)(F)F.

What is the InChIKey of [(1R)-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl] 2,2,2-trifluoroacetate?

The InChIKey is AYQPLHYRLGKOBE-NSVAZKTRSA-N. The full InChI is InChI=1S/C32H31F3N2O5/c33-32(34,35)31(39)42-28(18-36-25-12-7-13-26(25)40-19-21-8-3-1-4-9-21)23-14-16-27(30-24(23)15-17-29(38)37-30)41-20-22-10-5-2-6-11-22/h1-6,8-11,14-17,25-26,28,36H,7,12-13,18-20H2,(H,37,38)/t25-,26-,28-/m0/s1.

What are the key properties of [(1R)-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl] 2,2,2-trifluoroacetate?

[(1R)-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 580.60 g/mol, XLogP of 5.98, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68560642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).