1-[(5S)-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one

C24H35F2N3O2 — CID 157200839

About 1-[(5S)-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one

1-[(5S)-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one (PubChem CID 157200839) has the molecular formula C24H35F2N3O2 and a molecular weight of 435.56 g/mol. Its IUPAC name is 1-[(5S)-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one.

Molecular Properties

• Compound Name: 1-[(5S)-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one
• PubChem CID: 157200839
• Molecular Formula: C24H35F2N3O2
• Molecular Weight: 435.56 g/mol
• Exact Mass: 435.27
• IUPAC Name: 1-[(5S)-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one
• SMILES: CC1(C)CC2CN(C(=O)CCCO)C[C@H]1N(c1ccc(N3CCC(F)(F)CC3)cc1)C2
• InChI: InChI=1S/C24H35F2N3O2/c1-23(2)14-18-15-28(22(31)4-3-13-30)17-21(23)29(16-18)20-7-5-19(6-8-20)27-11-9-24(25,26)10-12-27/h5-8,18,21,30H,3-4,9-17H2,1-2H3/t18?,21-/m1/s1
• InChIKey: AQTVWYJNHWTORH-BDPMCISCSA-N
• XLogP: 3.76
• TPSA: 47.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.56
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one?

The IUPAC name of 1-[(5S)-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one (CID 157200839) is 1-[(5S)-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one.

What is the SMILES notation for 1-[(5S)-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one?

The canonical SMILES for 1-[(5S)-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one is CC1(C)CC2CN(C(=O)CCCO)C[C@H]1N(c1ccc(N3CCC(F)(F)CC3)cc1)C2.

What is the InChIKey of 1-[(5S)-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one?

The InChIKey is AQTVWYJNHWTORH-BDPMCISCSA-N. The full InChI is InChI=1S/C24H35F2N3O2/c1-23(2)14-18-15-28(22(31)4-3-13-30)17-21(23)29(16-18)20-7-5-19(6-8-20)27-11-9-24(25,26)10-12-27/h5-8,18,21,30H,3-4,9-17H2,1-2H3/t18?,21-/m1/s1.

What are the key properties of 1-[(5S)-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one?

1-[(5S)-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one has a molecular weight of 435.56 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S)-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one is sourced from PubChem (CID 157200839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).