N-[(4-ethyl-3-fluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methyl]-2-hydroxy-N,2-dimethylpropanamide

C30H36F2N4O2 — CID 70806318

About N-[(4-ethyl-3-fluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methyl]-2-hydroxy-N,2-dimethylpropanamide

N-[(4-ethyl-3-fluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methyl]-2-hydroxy-N,2-dimethylpropanamide (PubChem CID 70806318) has the molecular formula C30H36F2N4O2 and a molecular weight of 522.64 g/mol. Its IUPAC name is N-[(4-ethyl-3-fluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methyl]-2-hydroxy-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[(4-ethyl-3-fluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methyl]-2-hydroxy-N,2-dimethylpropanamide
• PubChem CID: 70806318
• Molecular Formula: C30H36F2N4O2
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.28
• IUPAC Name: N-[(4-ethyl-3-fluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methyl]-2-hydroxy-N,2-dimethylpropanamide
• SMILES: CCc1ccc(C(c2ccc(CN3CCC(c4ccc(F)nc4)CC3)cn2)N(C)C(=O)C(C)(C)O)cc1F
• InChI: InChI=1S/C30H36F2N4O2/c1-5-21-7-8-23(16-25(21)31)28(35(4)29(37)30(2,3)38)26-10-6-20(17-33-26)19-36-14-12-22(13-15-36)24-9-11-27(32)34-18-24/h6-11,16-18,22,28,38H,5,12-15,19H2,1-4H3
• InChIKey: YGTWBJSGPPWJTP-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-3-fluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methyl]-2-hydroxy-N,2-dimethylpropanamide?

The IUPAC name of N-[(4-ethyl-3-fluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methyl]-2-hydroxy-N,2-dimethylpropanamide (CID 70806318) is N-[(4-ethyl-3-fluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methyl]-2-hydroxy-N,2-dimethylpropanamide.

What is the SMILES notation for N-[(4-ethyl-3-fluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methyl]-2-hydroxy-N,2-dimethylpropanamide?

The canonical SMILES for N-[(4-ethyl-3-fluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methyl]-2-hydroxy-N,2-dimethylpropanamide is CCc1ccc(C(c2ccc(CN3CCC(c4ccc(F)nc4)CC3)cn2)N(C)C(=O)C(C)(C)O)cc1F.

What is the InChIKey of N-[(4-ethyl-3-fluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methyl]-2-hydroxy-N,2-dimethylpropanamide?

The InChIKey is YGTWBJSGPPWJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N4O2/c1-5-21-7-8-23(16-25(21)31)28(35(4)29(37)30(2,3)38)26-10-6-20(17-33-26)19-36-14-12-22(13-15-36)24-9-11-27(32)34-18-24/h6-11,16-18,22,28,38H,5,12-15,19H2,1-4H3.

What are the key properties of N-[(4-ethyl-3-fluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methyl]-2-hydroxy-N,2-dimethylpropanamide?

N-[(4-ethyl-3-fluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methyl]-2-hydroxy-N,2-dimethylpropanamide has a molecular weight of 522.64 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethyl-3-fluorophenyl)-[5-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methyl]-2-hydroxy-N,2-dimethylpropanamide is sourced from PubChem (CID 70806318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).