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

C27H25FIN3 — CID 89365018

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

3-[(2S,3S)-3-[[2-cyano-1-(4-fluorophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile (PubChem CID 89365018) has the molecular formula C27H25FIN3 and a molecular weight of 537.42 g/mol. Its IUPAC name is 3-[(2S,3S)-3-[[2-cyano-1-(4-fluorophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(2S,3S)-3-[[2-cyano-1-(4-fluorophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile
• PubChem CID: 89365018
• Molecular Formula: C27H25FIN3
• Molecular Weight: 537.42 g/mol
• Exact Mass: 537.11
• IUPAC Name: 3-[(2S,3S)-3-[[2-cyano-1-(4-fluorophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile
• SMILES: C[C@H](NC(CC#N)c1ccc(F)cc1)[C@@H](Cc1ccc(CI)cc1)c1cccc(C#N)c1
• InChI: InChI=1S/C27H25FIN3/c1-19(32-27(13-14-30)23-9-11-25(28)12-10-23)26(24-4-2-3-22(15-24)18-31)16-20-5-7-21(17-29)8-6-20/h2-12,15,19,26-27,32H,13,16-17H2,1H3/t19-,26+,27?/m0/s1
• InChIKey: DZJRHYIWOQYCJK-TWUNHGOMSA-N
• XLogP: 6.59
• TPSA: 59.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.42
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-fluorophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile?

The IUPAC name of 3-[(2S,3S)-3-[[2-cyano-1-(4-fluorophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile (CID 89365018) is 3-[(2S,3S)-3-[[2-cyano-1-(4-fluorophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile.

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

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

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

The InChIKey is DZJRHYIWOQYCJK-TWUNHGOMSA-N. The full InChI is InChI=1S/C27H25FIN3/c1-19(32-27(13-14-30)23-9-11-25(28)12-10-23)26(24-4-2-3-22(15-24)18-31)16-20-5-7-21(17-29)8-6-20/h2-12,15,19,26-27,32H,13,16-17H2,1H3/t19-,26+,27?/m0/s1.

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

3-[(2S,3S)-3-[[2-cyano-1-(4-fluorophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile has a molecular weight of 537.42 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3S)-3-[[2-cyano-1-(4-fluorophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile is sourced from PubChem (CID 89365018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).