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

C36H38FN3O2 — CID 59953190

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

5-[[[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile (PubChem CID 59953190) has the molecular formula C36H38FN3O2 and a molecular weight of 563.72 g/mol. Its IUPAC name is 5-[[[(1R)-1-[5-[(1R)-1-(benzylamino)-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-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
• PubChem CID: 59953190
• Molecular Formula: C36H38FN3O2
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.29
• IUPAC Name: 5-[[[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
• SMILES: CC1(C)OC([C@@H](Cc2ccccc2)NCc2ccccc2)C([C@@H](Cc2ccccc2)NCc2ccc(F)c(C#N)c2)O1
• InChI: InChI=1S/C36H38FN3O2/c1-36(2)41-34(32(21-26-12-6-3-7-13-26)39-24-28-16-10-5-11-17-28)35(42-36)33(22-27-14-8-4-9-15-27)40-25-29-18-19-31(37)30(20-29)23-38/h3-20,32-35,39-40H,21-22,24-25H2,1-2H3/t32-,33-,34?,35?/m1/s1
• InChIKey: HIQAUFUPRIBRLV-MIXHAXSFSA-N
• XLogP: 6.32
• TPSA: 66.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1R)-1-[5-[(1R)-1-(benzylamino)-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-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile (CID 59953190) is 5-[[[(1R)-1-[5-[(1R)-1-(benzylamino)-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-(benzylamino)-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-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile is CC1(C)OC([C@@H](Cc2ccccc2)NCc2ccccc2)C([C@@H](Cc2ccccc2)NCc2ccc(F)c(C#N)c2)O1.

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

The InChIKey is HIQAUFUPRIBRLV-MIXHAXSFSA-N. The full InChI is InChI=1S/C36H38FN3O2/c1-36(2)41-34(32(21-26-12-6-3-7-13-26)39-24-28-16-10-5-11-17-28)35(42-36)33(22-27-14-8-4-9-15-27)40-25-29-18-19-31(37)30(20-29)23-38/h3-20,32-35,39-40H,21-22,24-25H2,1-2H3/t32-,33-,34?,35?/m1/s1.

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

5-[[[(1R)-1-[5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile has a molecular weight of 563.72 g/mol, XLogP of 6.32, 12 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-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 59953190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).