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

C30H33F3N2O3 — CID 15516175

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

N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide (PubChem CID 15516175) has the molecular formula C30H33F3N2O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
• PubChem CID: 15516175
• Molecular Formula: C30H33F3N2O3
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.24
• IUPAC Name: N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
• SMILES: CC1(C)O[C@@H]([C@@H](Cc2ccccc2)NCc2ccccc2)[C@H]([C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)O1
• InChI: InChI=1S/C30H33F3N2O3/c1-29(2)37-26(24(18-21-12-6-3-7-13-21)34-20-23-16-10-5-11-17-23)27(38-29)25(35-28(36)30(31,32)33)19-22-14-8-4-9-15-22/h3-17,24-27,34H,18-20H2,1-2H3,(H,35,36)/t24-,25-,26+,27+/m1/s1
• InChIKey: KAZNWLNBVDWPRZ-XDZXDJIYSA-N
• XLogP: 5.20
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide (CID 15516175) is N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide.

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

The canonical SMILES for N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide is CC1(C)O[C@@H]([C@@H](Cc2ccccc2)NCc2ccccc2)[C@H]([C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)O1.

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

The InChIKey is KAZNWLNBVDWPRZ-XDZXDJIYSA-N. The full InChI is InChI=1S/C30H33F3N2O3/c1-29(2)37-26(24(18-21-12-6-3-7-13-21)34-20-23-16-10-5-11-17-23)27(38-29)25(35-28(36)30(31,32)33)19-22-14-8-4-9-15-22/h3-17,24-27,34H,18-20H2,1-2H3,(H,35,36)/t24-,25-,26+,27+/m1/s1.

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

N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide has a molecular weight of 526.60 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 15516175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).