(5,5-dimethyloxolan-3-yl)methanamine;N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid

C44H46F2N2O5 — CID 167675114

About (5,5-dimethyloxolan-3-yl)methanamine;N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid

(5,5-dimethyloxolan-3-yl)methanamine;N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid (PubChem CID 167675114) has the molecular formula C44H46F2N2O5 and a molecular weight of 720.86 g/mol. Its IUPAC name is (5,5-dimethyloxolan-3-yl)methanamine;N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid.

Molecular Properties

• Compound Name: (5,5-dimethyloxolan-3-yl)methanamine;N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid
• PubChem CID: 167675114
• Molecular Formula: C44H46F2N2O5
• Molecular Weight: 720.86 g/mol
• Exact Mass: 720.34
• IUPAC Name: (5,5-dimethyloxolan-3-yl)methanamine;N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid
• SMILES: CC1(C)CC(CN)CO1.CC1(C)CC(CNC(=O)c2ccc(C#Cc3ccccc3F)cc2)CO1.O=C(O)c1ccc(C#Cc2ccccc2F)cc1
• InChI: InChI=1S/C22H22FNO2.C15H9FO2.C7H15NO/c1-22(2)13-17(15-26-22)14-24-21(25)19-11-8-16(9-12-19)7-10-18-5-3-4-6-20(18)23;16-14-4-2-1-3-12(14)8-5-11-6-9-13(10-7-11)15(17)18;1-7(2)3-6(4-8)5-9-7/h3-6,8-9,11-12,17H,13-15H2,1-2H3,(H,24,25);1-4,6-7,9-10H,(H,17,18);6H,3-5,8H2,1-2H3
• InChIKey: URQRXDMYFDTHMB-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 110.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.86
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyloxolan-3-yl)methanamine;N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid?

The IUPAC name of (5,5-dimethyloxolan-3-yl)methanamine;N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid (CID 167675114) is (5,5-dimethyloxolan-3-yl)methanamine;N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid.

What is the SMILES notation for (5,5-dimethyloxolan-3-yl)methanamine;N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid?

The canonical SMILES for (5,5-dimethyloxolan-3-yl)methanamine;N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid is CC1(C)CC(CN)CO1.CC1(C)CC(CNC(=O)c2ccc(C#Cc3ccccc3F)cc2)CO1.O=C(O)c1ccc(C#Cc2ccccc2F)cc1.

What is the InChIKey of (5,5-dimethyloxolan-3-yl)methanamine;N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid?

The InChIKey is URQRXDMYFDTHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO2.C15H9FO2.C7H15NO/c1-22(2)13-17(15-26-22)14-24-21(25)19-11-8-16(9-12-19)7-10-18-5-3-4-6-20(18)23;16-14-4-2-1-3-12(14)8-5-11-6-9-13(10-7-11)15(17)18;1-7(2)3-6(4-8)5-9-7/h3-6,8-9,11-12,17H,13-15H2,1-2H3,(H,24,25);1-4,6-7,9-10H,(H,17,18);6H,3-5,8H2,1-2H3.

What are the key properties of (5,5-dimethyloxolan-3-yl)methanamine;N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid?

(5,5-dimethyloxolan-3-yl)methanamine;N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid has a molecular weight of 720.86 g/mol, XLogP of 7.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5,5-dimethyloxolan-3-yl)methanamine;N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid is sourced from PubChem (CID 167675114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).