5-[[1-[2,6-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one

C23H21F7N2O4 — CID 118904656

About 5-[[1-[2,6-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one

5-[[1-[2,6-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118904656) has the molecular formula C23H21F7N2O4 and a molecular weight of 522.42 g/mol. Its IUPAC name is 5-[[1-[2,6-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5-[[1-[2,6-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one
• PubChem CID: 118904656
• Molecular Formula: C23H21F7N2O4
• Molecular Weight: 522.42 g/mol
• Exact Mass: 522.14
• IUPAC Name: 5-[[1-[2,6-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one
• SMILES: O=C1CCc2c(OCC3(O)CCN(c4c(F)cc(OCC(F)(F)F)cc4F)CC3)cc(F)c(F)c2N1
• InChI: InChI=1S/C23H21F7N2O4/c24-14-9-17(13-1-2-18(33)31-20(13)19(14)27)36-10-22(34)3-5-32(6-4-22)21-15(25)7-12(8-16(21)26)35-11-23(28,29)30/h7-9,34H,1-6,10-11H2,(H,31,33)
• InChIKey: JQOFCIUEDNRZNI-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.42
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2,6-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one?

The IUPAC name of 5-[[1-[2,6-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one (CID 118904656) is 5-[[1-[2,6-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one.

What is the SMILES notation for 5-[[1-[2,6-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one?

The canonical SMILES for 5-[[1-[2,6-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2c(OCC3(O)CCN(c4c(F)cc(OCC(F)(F)F)cc4F)CC3)cc(F)c(F)c2N1.

What is the InChIKey of 5-[[1-[2,6-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one?

The InChIKey is JQOFCIUEDNRZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F7N2O4/c24-14-9-17(13-1-2-18(33)31-20(13)19(14)27)36-10-22(34)3-5-32(6-4-22)21-15(25)7-12(8-16(21)26)35-11-23(28,29)30/h7-9,34H,1-6,10-11H2,(H,31,33).

What are the key properties of 5-[[1-[2,6-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one?

5-[[1-[2,6-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 522.42 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[2,6-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118904656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).