3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile

C28H25IN4 — CID 89365076

About 3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile

3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile (PubChem CID 89365076) has the molecular formula C28H25IN4 and a molecular weight of 544.44 g/mol. Its IUPAC name is 3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile
• PubChem CID: 89365076
• Molecular Formula: C28H25IN4
• Molecular Weight: 544.44 g/mol
• Exact Mass: 544.11
• IUPAC Name: 3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile
• SMILES: C[C@H](NC(CC#N)c1ccc(C#N)cc1)[C@@H](Cc1ccc(CI)cc1)c1cccc(C#N)c1
• InChI: InChI=1S/C28H25IN4/c1-20(33-28(13-14-30)25-11-9-23(18-31)10-12-25)27(26-4-2-3-24(15-26)19-32)16-21-5-7-22(17-29)8-6-21/h2-12,15,20,27-28,33H,13,16-17H2,1H3/t20-,27+,28?/m0/s1
• InChIKey: LHSXYLCVGFELOT-WKDKRSGCSA-N
• XLogP: 6.32
• TPSA: 83.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.44
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile?

The IUPAC name of 3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile (CID 89365076) is 3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile.

What is the SMILES notation for 3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile?

The canonical SMILES for 3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile is C[C@H](NC(CC#N)c1ccc(C#N)cc1)[C@@H](Cc1ccc(CI)cc1)c1cccc(C#N)c1.

What is the InChIKey of 3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile?

The InChIKey is LHSXYLCVGFELOT-WKDKRSGCSA-N. The full InChI is InChI=1S/C28H25IN4/c1-20(33-28(13-14-30)25-11-9-23(18-31)10-12-25)27(26-4-2-3-24(15-26)19-32)16-21-5-7-22(17-29)8-6-21/h2-12,15,20,27-28,33H,13,16-17H2,1H3/t20-,27+,28?/m0/s1.

What are the key properties of 3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile?

3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile has a molecular weight of 544.44 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile is sourced from PubChem (CID 89365076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).