(2R)-N-(5-iodo-2-pyridinyl)-2-phenyl-2-[[(2S)-2-[4-(trifluoromethyl)phenyl]propyl]amino]acetamide

C23H21F3IN3O — CID 178178544

About (2R)-N-(5-iodo-2-pyridinyl)-2-phenyl-2-[[(2S)-2-[4-(trifluoromethyl)phenyl]propyl]amino]acetamide

(2R)-N-(5-iodo-2-pyridinyl)-2-phenyl-2-[[(2S)-2-[4-(trifluoromethyl)phenyl]propyl]amino]acetamide (PubChem CID 178178544) has the molecular formula C23H21F3IN3O and a molecular weight of 539.34 g/mol. Its IUPAC name is (2R)-N-(5-iodo-2-pyridinyl)-2-phenyl-2-[[(2S)-2-[4-(trifluoromethyl)phenyl]propyl]amino]acetamide.

Molecular Properties

• Compound Name: (2R)-N-(5-iodo-2-pyridinyl)-2-phenyl-2-[[(2S)-2-[4-(trifluoromethyl)phenyl]propyl]amino]acetamide
• PubChem CID: 178178544
• Molecular Formula: C23H21F3IN3O
• Molecular Weight: 539.34 g/mol
• Exact Mass: 539.07
• IUPAC Name: (2R)-N-(5-iodo-2-pyridinyl)-2-phenyl-2-[[(2S)-2-[4-(trifluoromethyl)phenyl]propyl]amino]acetamide
• SMILES: C[C@H](CN[C@@H](C(=O)Nc1ccc(I)cn1)c1ccccc1)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C23H21F3IN3O/c1-15(16-7-9-18(10-8-16)23(24,25)26)13-29-21(17-5-3-2-4-6-17)22(31)30-20-12-11-19(27)14-28-20/h2-12,14-15,21,29H,13H2,1H3,(H,28,30,31)/t15-,21-/m1/s1
• InChIKey: WCGUBWSRMMAJBB-QVKFZJNVSA-N
• XLogP: 5.78
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.34
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-iodo-2-pyridinyl)-2-phenyl-2-[[(2S)-2-[4-(trifluoromethyl)phenyl]propyl]amino]acetamide?

The IUPAC name of (2R)-N-(5-iodo-2-pyridinyl)-2-phenyl-2-[[(2S)-2-[4-(trifluoromethyl)phenyl]propyl]amino]acetamide (CID 178178544) is (2R)-N-(5-iodo-2-pyridinyl)-2-phenyl-2-[[(2S)-2-[4-(trifluoromethyl)phenyl]propyl]amino]acetamide.

What is the SMILES notation for (2R)-N-(5-iodo-2-pyridinyl)-2-phenyl-2-[[(2S)-2-[4-(trifluoromethyl)phenyl]propyl]amino]acetamide?

The canonical SMILES for (2R)-N-(5-iodo-2-pyridinyl)-2-phenyl-2-[[(2S)-2-[4-(trifluoromethyl)phenyl]propyl]amino]acetamide is C[C@H](CN[C@@H](C(=O)Nc1ccc(I)cn1)c1ccccc1)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of (2R)-N-(5-iodo-2-pyridinyl)-2-phenyl-2-[[(2S)-2-[4-(trifluoromethyl)phenyl]propyl]amino]acetamide?

The InChIKey is WCGUBWSRMMAJBB-QVKFZJNVSA-N. The full InChI is InChI=1S/C23H21F3IN3O/c1-15(16-7-9-18(10-8-16)23(24,25)26)13-29-21(17-5-3-2-4-6-17)22(31)30-20-12-11-19(27)14-28-20/h2-12,14-15,21,29H,13H2,1H3,(H,28,30,31)/t15-,21-/m1/s1.

What are the key properties of (2R)-N-(5-iodo-2-pyridinyl)-2-phenyl-2-[[(2S)-2-[4-(trifluoromethyl)phenyl]propyl]amino]acetamide?

(2R)-N-(5-iodo-2-pyridinyl)-2-phenyl-2-[[(2S)-2-[4-(trifluoromethyl)phenyl]propyl]amino]acetamide has a molecular weight of 539.34 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(5-iodo-2-pyridinyl)-2-phenyl-2-[[(2S)-2-[4-(trifluoromethyl)phenyl]propyl]amino]acetamide is sourced from PubChem (CID 178178544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).