5-[[[(1R)-1-[5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile

C33H40FN3O2 — CID 59953198

About 5-[[[(1R)-1-[5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile

5-[[[(1R)-1-[5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile (PubChem CID 59953198) has the molecular formula C33H40FN3O2 and a molecular weight of 529.70 g/mol. Its IUPAC name is 5-[[[(1R)-1-[5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 5-[[[(1R)-1-[5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
• PubChem CID: 59953198
• Molecular Formula: C33H40FN3O2
• Molecular Weight: 529.70 g/mol
• Exact Mass: 529.31
• IUPAC Name: 5-[[[(1R)-1-[5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
• SMILES: CCCCN[C@H](Cc1ccccc1)C1OC(C)(C)OC1[C@@H](Cc1ccccc1)NCc1ccc(F)c(C#N)c1
• InChI: InChI=1S/C33H40FN3O2/c1-4-5-18-36-29(20-24-12-8-6-9-13-24)31-32(39-33(2,3)38-31)30(21-25-14-10-7-11-15-25)37-23-26-16-17-28(34)27(19-26)22-35/h6-17,19,29-32,36-37H,4-5,18,20-21,23H2,1-3H3/t29-,30-,31?,32?/m1/s1
• InChIKey: LEPQRJOMBIWENE-NXFCCEIPSA-N
• XLogP: 5.92
• TPSA: 66.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.70
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1R)-1-[5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile?

The IUPAC name of 5-[[[(1R)-1-[5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile (CID 59953198) is 5-[[[(1R)-1-[5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile.

What is the SMILES notation for 5-[[[(1R)-1-[5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile?

The canonical SMILES for 5-[[[(1R)-1-[5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile is CCCCN[C@H](Cc1ccccc1)C1OC(C)(C)OC1[C@@H](Cc1ccccc1)NCc1ccc(F)c(C#N)c1.

What is the InChIKey of 5-[[[(1R)-1-[5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile?

The InChIKey is LEPQRJOMBIWENE-NXFCCEIPSA-N. The full InChI is InChI=1S/C33H40FN3O2/c1-4-5-18-36-29(20-24-12-8-6-9-13-24)31-32(39-33(2,3)38-31)30(21-25-14-10-7-11-15-25)37-23-26-16-17-28(34)27(19-26)22-35/h6-17,19,29-32,36-37H,4-5,18,20-21,23H2,1-3H3/t29-,30-,31?,32?/m1/s1.

What are the key properties of 5-[[[(1R)-1-[5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile?

5-[[[(1R)-1-[5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile has a molecular weight of 529.70 g/mol, XLogP of 5.92, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[(1R)-1-[5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 59953198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).