1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2,2-difluoro-2-phenylethanone

C27H35ClF2N4O2 — CID 155069788

About 1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2,2-difluoro-2-phenylethanone

1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2,2-difluoro-2-phenylethanone (PubChem CID 155069788) has the molecular formula C27H35ClF2N4O2 and a molecular weight of 521.05 g/mol. Its IUPAC name is 1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2,2-difluoro-2-phenylethanone.

Molecular Properties

• Compound Name: 1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2,2-difluoro-2-phenylethanone
• PubChem CID: 155069788
• Molecular Formula: C27H35ClF2N4O2
• Molecular Weight: 521.05 g/mol
• Exact Mass: 520.24
• IUPAC Name: 1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2,2-difluoro-2-phenylethanone
• SMILES: CN(C)C(O)c1ccc(N2CCC(CC3CCN(C(=O)C(F)(F)c4ccccc4)CC3)CC2)nc1Cl
• InChI: InChI=1S/C27H35ClF2N4O2/c1-32(2)25(35)22-8-9-23(31-24(22)28)33-14-10-19(11-15-33)18-20-12-16-34(17-13-20)26(36)27(29,30)21-6-4-3-5-7-21/h3-9,19-20,25,35H,10-18H2,1-2H3
• InChIKey: XURBVDPOXXSTCN-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 59.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.05
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2,2-difluoro-2-phenylethanone?

The IUPAC name of 1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2,2-difluoro-2-phenylethanone (CID 155069788) is 1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2,2-difluoro-2-phenylethanone.

What is the SMILES notation for 1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2,2-difluoro-2-phenylethanone?

The canonical SMILES for 1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2,2-difluoro-2-phenylethanone is CN(C)C(O)c1ccc(N2CCC(CC3CCN(C(=O)C(F)(F)c4ccccc4)CC3)CC2)nc1Cl.

What is the InChIKey of 1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2,2-difluoro-2-phenylethanone?

The InChIKey is XURBVDPOXXSTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClF2N4O2/c1-32(2)25(35)22-8-9-23(31-24(22)28)33-14-10-19(11-15-33)18-20-12-16-34(17-13-20)26(36)27(29,30)21-6-4-3-5-7-21/h3-9,19-20,25,35H,10-18H2,1-2H3.

What are the key properties of 1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2,2-difluoro-2-phenylethanone?

1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2,2-difluoro-2-phenylethanone has a molecular weight of 521.05 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2,2-difluoro-2-phenylethanone is sourced from PubChem (CID 155069788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).