2-[2-[[cyclobutylidene(methoxy)methyl]amino]cyclopentyl]-2-[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-2-(3-fluorophenyl)acetonitrile

C33H50FN3O — CID 166724536

About 2-[2-[[cyclobutylidene(methoxy)methyl]amino]cyclopentyl]-2-[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-2-(3-fluorophenyl)acetonitrile

2-[2-[[cyclobutylidene(methoxy)methyl]amino]cyclopentyl]-2-[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-2-(3-fluorophenyl)acetonitrile (PubChem CID 166724536) has the molecular formula C33H50FN3O and a molecular weight of 523.78 g/mol. Its IUPAC name is 2-[2-[[cyclobutylidene(methoxy)methyl]amino]cyclopentyl]-2-[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-2-(3-fluorophenyl)acetonitrile.

Molecular Properties

• Compound Name: 2-[2-[[cyclobutylidene(methoxy)methyl]amino]cyclopentyl]-2-[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-2-(3-fluorophenyl)acetonitrile
• PubChem CID: 166724536
• Molecular Formula: C33H50FN3O
• Molecular Weight: 523.78 g/mol
• Exact Mass: 523.39
• IUPAC Name: 2-[2-[[cyclobutylidene(methoxy)methyl]amino]cyclopentyl]-2-[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-2-(3-fluorophenyl)acetonitrile
• SMILES: CCC(C)CC(CC)CN1CCC(C(C#N)(c2cccc(F)c2)C2CCCC2NC(OC)=C2CCC2)CC1
• InChI: InChI=1S/C33H50FN3O/c1-5-24(3)20-25(6-2)22-37-18-16-27(17-19-37)33(23-35,28-12-8-13-29(34)21-28)30-14-9-15-31(30)36-32(38-4)26-10-7-11-26/h8,12-13,21,24-25,27,30-31,36H,5-7,9-11,14-20,22H2,1-4H3
• InChIKey: MJHVCZFMBOIZMM-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 48.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.78
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[cyclobutylidene(methoxy)methyl]amino]cyclopentyl]-2-[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-2-(3-fluorophenyl)acetonitrile?

The IUPAC name of 2-[2-[[cyclobutylidene(methoxy)methyl]amino]cyclopentyl]-2-[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-2-(3-fluorophenyl)acetonitrile (CID 166724536) is 2-[2-[[cyclobutylidene(methoxy)methyl]amino]cyclopentyl]-2-[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-2-(3-fluorophenyl)acetonitrile.

What is the SMILES notation for 2-[2-[[cyclobutylidene(methoxy)methyl]amino]cyclopentyl]-2-[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-2-(3-fluorophenyl)acetonitrile?

The canonical SMILES for 2-[2-[[cyclobutylidene(methoxy)methyl]amino]cyclopentyl]-2-[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-2-(3-fluorophenyl)acetonitrile is CCC(C)CC(CC)CN1CCC(C(C#N)(c2cccc(F)c2)C2CCCC2NC(OC)=C2CCC2)CC1.

What is the InChIKey of 2-[2-[[cyclobutylidene(methoxy)methyl]amino]cyclopentyl]-2-[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-2-(3-fluorophenyl)acetonitrile?

The InChIKey is MJHVCZFMBOIZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50FN3O/c1-5-24(3)20-25(6-2)22-37-18-16-27(17-19-37)33(23-35,28-12-8-13-29(34)21-28)30-14-9-15-31(30)36-32(38-4)26-10-7-11-26/h8,12-13,21,24-25,27,30-31,36H,5-7,9-11,14-20,22H2,1-4H3.

What are the key properties of 2-[2-[[cyclobutylidene(methoxy)methyl]amino]cyclopentyl]-2-[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-2-(3-fluorophenyl)acetonitrile?

2-[2-[[cyclobutylidene(methoxy)methyl]amino]cyclopentyl]-2-[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-2-(3-fluorophenyl)acetonitrile has a molecular weight of 523.78 g/mol, XLogP of 7.56, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[cyclobutylidene(methoxy)methyl]amino]cyclopentyl]-2-[1-(2-ethyl-4-methylhexyl)piperidin-4-yl]-2-(3-fluorophenyl)acetonitrile is sourced from PubChem (CID 166724536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).