2-(2,5-difluorophenyl)-1-methyl-N-propan-2-ylpiperidin-4-amine;6-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbaldehyde

C36H47F2N5O2 — CID 176681789

About 2-(2,5-difluorophenyl)-1-methyl-N-propan-2-ylpiperidin-4-amine;6-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbaldehyde

2-(2,5-difluorophenyl)-1-methyl-N-propan-2-ylpiperidin-4-amine;6-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbaldehyde (PubChem CID 176681789) has the molecular formula C36H47F2N5O2 and a molecular weight of 619.80 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-1-methyl-N-propan-2-ylpiperidin-4-amine;6-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbaldehyde.

Molecular Properties

• Compound Name: 2-(2,5-difluorophenyl)-1-methyl-N-propan-2-ylpiperidin-4-amine;6-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbaldehyde
• PubChem CID: 176681789
• Molecular Formula: C36H47F2N5O2
• Molecular Weight: 619.80 g/mol
• Exact Mass: 619.37
• IUPAC Name: 2-(2,5-difluorophenyl)-1-methyl-N-propan-2-ylpiperidin-4-amine;6-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbaldehyde
• SMILES: CC(C)NC1CCN(C)C(c2cc(F)ccc2F)C1.O=CN1CCN(Cc2ccc(-c3ccccc3)[nH]c2=O)C2(CCCC2)C1
• InChI: InChI=1S/C21H25N3O2.C15H22F2N2/c25-16-23-12-13-24(21(15-23)10-4-5-11-21)14-18-8-9-19(22-20(18)26)17-6-2-1-3-7-17;1-10(2)18-12-6-7-19(3)15(9-12)13-8-11(16)4-5-14(13)17/h1-3,6-9,16H,4-5,10-15H2,(H,22,26);4-5,8,10,12,15,18H,6-7,9H2,1-3H3
• InChIKey: XCMFVHMBMHJSDH-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.80
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-1-methyl-N-propan-2-ylpiperidin-4-amine;6-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbaldehyde?

The IUPAC name of 2-(2,5-difluorophenyl)-1-methyl-N-propan-2-ylpiperidin-4-amine;6-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbaldehyde (CID 176681789) is 2-(2,5-difluorophenyl)-1-methyl-N-propan-2-ylpiperidin-4-amine;6-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbaldehyde.

What is the SMILES notation for 2-(2,5-difluorophenyl)-1-methyl-N-propan-2-ylpiperidin-4-amine;6-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbaldehyde?

The canonical SMILES for 2-(2,5-difluorophenyl)-1-methyl-N-propan-2-ylpiperidin-4-amine;6-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbaldehyde is CC(C)NC1CCN(C)C(c2cc(F)ccc2F)C1.O=CN1CCN(Cc2ccc(-c3ccccc3)[nH]c2=O)C2(CCCC2)C1.

What is the InChIKey of 2-(2,5-difluorophenyl)-1-methyl-N-propan-2-ylpiperidin-4-amine;6-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbaldehyde?

The InChIKey is XCMFVHMBMHJSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2.C15H22F2N2/c25-16-23-12-13-24(21(15-23)10-4-5-11-21)14-18-8-9-19(22-20(18)26)17-6-2-1-3-7-17;1-10(2)18-12-6-7-19(3)15(9-12)13-8-11(16)4-5-14(13)17/h1-3,6-9,16H,4-5,10-15H2,(H,22,26);4-5,8,10,12,15,18H,6-7,9H2,1-3H3.

What are the key properties of 2-(2,5-difluorophenyl)-1-methyl-N-propan-2-ylpiperidin-4-amine;6-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbaldehyde?

2-(2,5-difluorophenyl)-1-methyl-N-propan-2-ylpiperidin-4-amine;6-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbaldehyde has a molecular weight of 619.80 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-difluorophenyl)-1-methyl-N-propan-2-ylpiperidin-4-amine;6-[(2-oxo-6-phenyl-1H-pyridin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbaldehyde is sourced from PubChem (CID 176681789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).