(1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine

C36H38FN3O2 — CID 59953200

About (1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine

(1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine (PubChem CID 59953200) has the molecular formula C36H38FN3O2 and a molecular weight of 563.72 g/mol. Its IUPAC name is (1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine.

Molecular Properties

• Compound Name: (1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine
• PubChem CID: 59953200
• Molecular Formula: C36H38FN3O2
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.29
• IUPAC Name: (1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine
• SMILES: [C-]#[N+]c1cc(CN[C@H](Cc2ccccc2)C2OC(C)(C)OC2[C@@H](Cc2ccccc2)NCc2ccccc2)ccc1F
• InChI: InChI=1S/C36H38FN3O2/c1-36(2)41-34(32(21-26-13-7-4-8-14-26)39-24-28-17-11-6-12-18-28)35(42-36)33(22-27-15-9-5-10-16-27)40-25-29-19-20-30(37)31(23-29)38-3/h4-20,23,32-35,39-40H,21-22,24-25H2,1-2H3/t32-,33-,34?,35?/m1/s1
• InChIKey: YBXVJGNDZDIAPL-MIXHAXSFSA-N
• XLogP: 7.00
• TPSA: 46.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine?

The IUPAC name of (1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine (CID 59953200) is (1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine.

What is the SMILES notation for (1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine?

The canonical SMILES for (1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine is [C-]#[N+]c1cc(CN[C@H](Cc2ccccc2)C2OC(C)(C)OC2[C@@H](Cc2ccccc2)NCc2ccccc2)ccc1F.

What is the InChIKey of (1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine?

The InChIKey is YBXVJGNDZDIAPL-MIXHAXSFSA-N. The full InChI is InChI=1S/C36H38FN3O2/c1-36(2)41-34(32(21-26-13-7-4-8-14-26)39-24-28-17-11-6-12-18-28)35(42-36)33(22-27-15-9-5-10-16-27)40-25-29-19-20-30(37)31(23-29)38-3/h4-20,23,32-35,39-40H,21-22,24-25H2,1-2H3/t32-,33-,34?,35?/m1/s1.

What are the key properties of (1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine?

(1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine has a molecular weight of 563.72 g/mol, XLogP of 7.00, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-benzyl-1-[5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethanamine is sourced from PubChem (CID 59953200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).