N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[2-[4-iodo-3-(trifluoromethyl)anilino]-2-oxoethyl]acetamide

C30H28F3IN4O3 — CID 162578802

About N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[2-[4-iodo-3-(trifluoromethyl)anilino]-2-oxoethyl]acetamide

N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[2-[4-iodo-3-(trifluoromethyl)anilino]-2-oxoethyl]acetamide (PubChem CID 162578802) has the molecular formula C30H28F3IN4O3 and a molecular weight of 676.48 g/mol. Its IUPAC name is N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[2-[4-iodo-3-(trifluoromethyl)anilino]-2-oxoethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[2-[4-iodo-3-(trifluoromethyl)anilino]-2-oxoethyl]acetamide
• PubChem CID: 162578802
• Molecular Formula: C30H28F3IN4O3
• Molecular Weight: 676.48 g/mol
• Exact Mass: 676.12
• IUPAC Name: N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[2-[4-iodo-3-(trifluoromethyl)anilino]-2-oxoethyl]acetamide
• SMILES: N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3ccc(I)c(C(F)(F)F)c3)C(=O)CN3CC[C@@H](O)C3)cc2)c1
• InChI: InChI=1S/C30H28F3IN4O3/c31-30(32,33)26-15-24(8-9-27(26)34)36-28(40)18-38(29(41)19-37-12-11-25(39)17-37)13-10-20-4-6-22(7-5-20)23-3-1-2-21(14-23)16-35/h1-9,14-15,25,39H,10-13,17-19H2,(H,36,40)/t25-/m1/s1
• InChIKey: JHLJIHACASBUPZ-RUZDIDTESA-N
• XLogP: 4.93
• TPSA: 96.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.48
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[2-[4-iodo-3-(trifluoromethyl)anilino]-2-oxoethyl]acetamide?

The IUPAC name of N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[2-[4-iodo-3-(trifluoromethyl)anilino]-2-oxoethyl]acetamide (CID 162578802) is N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[2-[4-iodo-3-(trifluoromethyl)anilino]-2-oxoethyl]acetamide.

What is the SMILES notation for N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[2-[4-iodo-3-(trifluoromethyl)anilino]-2-oxoethyl]acetamide?

The canonical SMILES for N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[2-[4-iodo-3-(trifluoromethyl)anilino]-2-oxoethyl]acetamide is N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3ccc(I)c(C(F)(F)F)c3)C(=O)CN3CC[C@@H](O)C3)cc2)c1.

What is the InChIKey of N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[2-[4-iodo-3-(trifluoromethyl)anilino]-2-oxoethyl]acetamide?

The InChIKey is JHLJIHACASBUPZ-RUZDIDTESA-N. The full InChI is InChI=1S/C30H28F3IN4O3/c31-30(32,33)26-15-24(8-9-27(26)34)36-28(40)18-38(29(41)19-37-12-11-25(39)17-37)13-10-20-4-6-22(7-5-20)23-3-1-2-21(14-23)16-35/h1-9,14-15,25,39H,10-13,17-19H2,(H,36,40)/t25-/m1/s1.

What are the key properties of N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[2-[4-iodo-3-(trifluoromethyl)anilino]-2-oxoethyl]acetamide?

N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[2-[4-iodo-3-(trifluoromethyl)anilino]-2-oxoethyl]acetamide has a molecular weight of 676.48 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[2-[4-iodo-3-(trifluoromethyl)anilino]-2-oxoethyl]acetamide is sourced from PubChem (CID 162578802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).