(6R)-3-[(1S)-5-[[[(1R)-2-[4-chloro-2-(trifluoromethoxy)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-6-hydroxypiperidin-2-one

C23H23ClF5N3O5 — CID 118656705

About (6R)-3-[(1S)-5-[[[(1R)-2-[4-chloro-2-(trifluoromethoxy)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-6-hydroxypiperidin-2-one

(6R)-3-[(1S)-5-[[[(1R)-2-[4-chloro-2-(trifluoromethoxy)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-6-hydroxypiperidin-2-one (PubChem CID 118656705) has the molecular formula C23H23ClF5N3O5 and a molecular weight of 551.90 g/mol. Its IUPAC name is (6R)-3-[(1S)-5-[[[(1R)-2-[4-chloro-2-(trifluoromethoxy)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-6-hydroxypiperidin-2-one.

Molecular Properties

• Compound Name: (6R)-3-[(1S)-5-[[[(1R)-2-[4-chloro-2-(trifluoromethoxy)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-6-hydroxypiperidin-2-one
• PubChem CID: 118656705
• Molecular Formula: C23H23ClF5N3O5
• Molecular Weight: 551.90 g/mol
• Exact Mass: 551.12
• IUPAC Name: (6R)-3-[(1S)-5-[[[(1R)-2-[4-chloro-2-(trifluoromethoxy)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-6-hydroxypiperidin-2-one
• SMILES: O=C1N[C@H](O)CCC1N1Cc2cc(CN[C@H](O)C(F)(F)c3ccc(Cl)cc3OC(F)(F)F)ccc2[C@@H]1O
• InChI: InChI=1S/C23H23ClF5N3O5/c24-13-2-4-15(17(8-13)37-23(27,28)29)22(25,26)21(36)30-9-11-1-3-14-12(7-11)10-32(20(14)35)16-5-6-18(33)31-19(16)34/h1-4,7-8,16,18,20-21,30,33,35-36H,5-6,9-10H2,(H,31,34)/t16?,18-,20+,21-/m1/s1
• InChIKey: OUDOKVVMQVVTKT-YTXGITBZSA-N
• XLogP: 2.84
• TPSA: 114.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.90
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(1S)-5-[[[(1R)-2-[4-chloro-2-(trifluoromethoxy)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-6-hydroxypiperidin-2-one?

The IUPAC name of (6R)-3-[(1S)-5-[[[(1R)-2-[4-chloro-2-(trifluoromethoxy)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-6-hydroxypiperidin-2-one (CID 118656705) is (6R)-3-[(1S)-5-[[[(1R)-2-[4-chloro-2-(trifluoromethoxy)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-6-hydroxypiperidin-2-one.

What is the SMILES notation for (6R)-3-[(1S)-5-[[[(1R)-2-[4-chloro-2-(trifluoromethoxy)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-6-hydroxypiperidin-2-one?

The canonical SMILES for (6R)-3-[(1S)-5-[[[(1R)-2-[4-chloro-2-(trifluoromethoxy)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-6-hydroxypiperidin-2-one is O=C1N[C@H](O)CCC1N1Cc2cc(CN[C@H](O)C(F)(F)c3ccc(Cl)cc3OC(F)(F)F)ccc2[C@@H]1O.

What is the InChIKey of (6R)-3-[(1S)-5-[[[(1R)-2-[4-chloro-2-(trifluoromethoxy)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-6-hydroxypiperidin-2-one?

The InChIKey is OUDOKVVMQVVTKT-YTXGITBZSA-N. The full InChI is InChI=1S/C23H23ClF5N3O5/c24-13-2-4-15(17(8-13)37-23(27,28)29)22(25,26)21(36)30-9-11-1-3-14-12(7-11)10-32(20(14)35)16-5-6-18(33)31-19(16)34/h1-4,7-8,16,18,20-21,30,33,35-36H,5-6,9-10H2,(H,31,34)/t16?,18-,20+,21-/m1/s1.

What are the key properties of (6R)-3-[(1S)-5-[[[(1R)-2-[4-chloro-2-(trifluoromethoxy)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-6-hydroxypiperidin-2-one?

(6R)-3-[(1S)-5-[[[(1R)-2-[4-chloro-2-(trifluoromethoxy)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-6-hydroxypiperidin-2-one has a molecular weight of 551.90 g/mol, XLogP of 2.84, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(1S)-5-[[[(1R)-2-[4-chloro-2-(trifluoromethoxy)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-6-hydroxypiperidin-2-one is sourced from PubChem (CID 118656705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).