2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-hydroxy-3-iodo-2-phenylpropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

C25H30ClF2IN4O3 — CID 166750653

About 2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-hydroxy-3-iodo-2-phenylpropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-hydroxy-3-iodo-2-phenylpropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 166750653) has the molecular formula C25H30ClF2IN4O3 and a molecular weight of 634.89 g/mol. Its IUPAC name is 2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-hydroxy-3-iodo-2-phenylpropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-hydroxy-3-iodo-2-phenylpropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 166750653
• Molecular Formula: C25H30ClF2IN4O3
• Molecular Weight: 634.89 g/mol
• Exact Mass: 634.10
• IUPAC Name: 2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-hydroxy-3-iodo-2-phenylpropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: CN(C)C(=O)c1ccc(N2CCC(CCCNC(=O)[C@@](O)(c3ccccc3)C(F)(F)I)CC2)nc1Cl
• InChI: InChI=1S/C25H30ClF2IN4O3/c1-32(2)22(34)19-10-11-20(31-21(19)26)33-15-12-17(13-16-33)7-6-14-30-23(35)24(36,25(27,28)29)18-8-4-3-5-9-18/h3-5,8-11,17,36H,6-7,12-16H2,1-2H3,(H,30,35)/t24-/m0/s1
• InChIKey: YETZENVSQXZFBP-DEOSSOPVSA-N
• XLogP: 4.47
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.89
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-hydroxy-3-iodo-2-phenylpropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-hydroxy-3-iodo-2-phenylpropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 166750653) is 2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-hydroxy-3-iodo-2-phenylpropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-hydroxy-3-iodo-2-phenylpropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The canonical SMILES for 2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-hydroxy-3-iodo-2-phenylpropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is CN(C)C(=O)c1ccc(N2CCC(CCCNC(=O)[C@@](O)(c3ccccc3)C(F)(F)I)CC2)nc1Cl.

What is the InChIKey of 2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-hydroxy-3-iodo-2-phenylpropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The InChIKey is YETZENVSQXZFBP-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H30ClF2IN4O3/c1-32(2)22(34)19-10-11-20(31-21(19)26)33-15-12-17(13-16-33)7-6-14-30-23(35)24(36,25(27,28)29)18-8-4-3-5-9-18/h3-5,8-11,17,36H,6-7,12-16H2,1-2H3,(H,30,35)/t24-/m0/s1.

What are the key properties of 2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-hydroxy-3-iodo-2-phenylpropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-hydroxy-3-iodo-2-phenylpropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 634.89 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[4-[3-[[(2S)-3,3-difluoro-2-hydroxy-3-iodo-2-phenylpropanoyl]amino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 166750653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).