4-[3-[[4-[(S)-(3-fluorophenyl)-isocyano-[(1S,2R)-2-(2-oxobut-3-ynyl)cyclopentyl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile

C33H35FN4O — CID 159243322

About 4-[3-[[4-[(S)-(3-fluorophenyl)-isocyano-[(1S,2R)-2-(2-oxobut-3-ynyl)cyclopentyl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile

4-[3-[[4-[(S)-(3-fluorophenyl)-isocyano-[(1S,2R)-2-(2-oxobut-3-ynyl)cyclopentyl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile (PubChem CID 159243322) has the molecular formula C33H35FN4O and a molecular weight of 522.67 g/mol. Its IUPAC name is 4-[3-[[4-[(S)-(3-fluorophenyl)-isocyano-[(1S,2R)-2-(2-oxobut-3-ynyl)cyclopentyl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[[4-[(S)-(3-fluorophenyl)-isocyano-[(1S,2R)-2-(2-oxobut-3-ynyl)cyclopentyl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
• PubChem CID: 159243322
• Molecular Formula: C33H35FN4O
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.28
• IUPAC Name: 4-[3-[[4-[(S)-(3-fluorophenyl)-isocyano-[(1S,2R)-2-(2-oxobut-3-ynyl)cyclopentyl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
• SMILES: [C-]#[N+][C@@](c1cccc(F)c1)(C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1)[C@H]1CCC[C@@H]1CC(=O)C#C
• InChI: InChI=1S/C33H35FN4O/c1-3-31(39)18-26-6-4-9-32(26)33(36-2,28-7-5-8-29(34)19-28)27-14-16-37(17-15-27)21-25-22-38(23-25)30-12-10-24(20-35)11-13-30/h1,5,7-8,10-13,19,25-27,32H,4,6,9,14-18,21-23H2/t26-,32+,33-/m1/s1
• InChIKey: KUJDOFQNTRMMRZ-SJHFQCKASA-N
• XLogP: 5.67
• TPSA: 51.70 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[(S)-(3-fluorophenyl)-isocyano-[(1S,2R)-2-(2-oxobut-3-ynyl)cyclopentyl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile?

The IUPAC name of 4-[3-[[4-[(S)-(3-fluorophenyl)-isocyano-[(1S,2R)-2-(2-oxobut-3-ynyl)cyclopentyl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile (CID 159243322) is 4-[3-[[4-[(S)-(3-fluorophenyl)-isocyano-[(1S,2R)-2-(2-oxobut-3-ynyl)cyclopentyl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile.

What is the SMILES notation for 4-[3-[[4-[(S)-(3-fluorophenyl)-isocyano-[(1S,2R)-2-(2-oxobut-3-ynyl)cyclopentyl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile?

The canonical SMILES for 4-[3-[[4-[(S)-(3-fluorophenyl)-isocyano-[(1S,2R)-2-(2-oxobut-3-ynyl)cyclopentyl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile is [C-]#[N+][C@@](c1cccc(F)c1)(C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1)[C@H]1CCC[C@@H]1CC(=O)C#C.

What is the InChIKey of 4-[3-[[4-[(S)-(3-fluorophenyl)-isocyano-[(1S,2R)-2-(2-oxobut-3-ynyl)cyclopentyl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile?

The InChIKey is KUJDOFQNTRMMRZ-SJHFQCKASA-N. The full InChI is InChI=1S/C33H35FN4O/c1-3-31(39)18-26-6-4-9-32(26)33(36-2,28-7-5-8-29(34)19-28)27-14-16-37(17-15-27)21-25-22-38(23-25)30-12-10-24(20-35)11-13-30/h1,5,7-8,10-13,19,25-27,32H,4,6,9,14-18,21-23H2/t26-,32+,33-/m1/s1.

What are the key properties of 4-[3-[[4-[(S)-(3-fluorophenyl)-isocyano-[(1S,2R)-2-(2-oxobut-3-ynyl)cyclopentyl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile?

4-[3-[[4-[(S)-(3-fluorophenyl)-isocyano-[(1S,2R)-2-(2-oxobut-3-ynyl)cyclopentyl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile has a molecular weight of 522.67 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[4-[(S)-(3-fluorophenyl)-isocyano-[(1S,2R)-2-(2-oxobut-3-ynyl)cyclopentyl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile is sourced from PubChem (CID 159243322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).