N-[(1R)-1-[2,2-dimethyl-5-[(1R)-1-[(3-methylphenyl)methylamino]-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide

C31H35F3N2O3 — CID 59972931

About N-[(1R)-1-[2,2-dimethyl-5-[(1R)-1-[(3-methylphenyl)methylamino]-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide

N-[(1R)-1-[2,2-dimethyl-5-[(1R)-1-[(3-methylphenyl)methylamino]-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide (PubChem CID 59972931) has the molecular formula C31H35F3N2O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is N-[(1R)-1-[2,2-dimethyl-5-[(1R)-1-[(3-methylphenyl)methylamino]-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[2,2-dimethyl-5-[(1R)-1-[(3-methylphenyl)methylamino]-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
• PubChem CID: 59972931
• Molecular Formula: C31H35F3N2O3
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.26
• IUPAC Name: N-[(1R)-1-[2,2-dimethyl-5-[(1R)-1-[(3-methylphenyl)methylamino]-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
• SMILES: Cc1cccc(CN[C@H](Cc2ccccc2)C2OC(C)(C)OC2[C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)c1
• InChI: InChI=1S/C31H35F3N2O3/c1-21-11-10-16-24(17-21)20-35-25(18-22-12-6-4-7-13-22)27-28(39-30(2,3)38-27)26(36-29(37)31(32,33)34)19-23-14-8-5-9-15-23/h4-17,25-28,35H,18-20H2,1-3H3,(H,36,37)/t25-,26-,27?,28?/m1/s1
• InChIKey: FKYGXXDIKQDOQX-XPALAHHGSA-N
• XLogP: 5.51
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-[2,2-dimethyl-5-[(1R)-1-[(3-methylphenyl)methylamino]-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide (CID 59972931) is N-[(1R)-1-[2,2-dimethyl-5-[(1R)-1-[(3-methylphenyl)methylamino]-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide.

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

The canonical SMILES for N-[(1R)-1-[2,2-dimethyl-5-[(1R)-1-[(3-methylphenyl)methylamino]-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide is Cc1cccc(CN[C@H](Cc2ccccc2)C2OC(C)(C)OC2[C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)c1.

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

The InChIKey is FKYGXXDIKQDOQX-XPALAHHGSA-N. The full InChI is InChI=1S/C31H35F3N2O3/c1-21-11-10-16-24(17-21)20-35-25(18-22-12-6-4-7-13-22)27-28(39-30(2,3)38-27)26(36-29(37)31(32,33)34)19-23-14-8-5-9-15-23/h4-17,25-28,35H,18-20H2,1-3H3,(H,36,37)/t25-,26-,27?,28?/m1/s1.

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

N-[(1R)-1-[2,2-dimethyl-5-[(1R)-1-[(3-methylphenyl)methylamino]-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide has a molecular weight of 540.63 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[2,2-dimethyl-5-[(1R)-1-[(3-methylphenyl)methylamino]-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59972931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).