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

C23H27F3N2O3 — CID 12067247

IUPACN-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
SMILESCC1(C)O[C@@H]([C@H](N)Cc2ccccc2)[C@H]([C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)O1
InChIInChI=1S/C23H27F3N2O3/c1-22(2)30-19(17(27)13-15-9-5-3-6-10-15)20(31-22)18(28-21(29)23(24,25)26)14-16-11-7-4-8-12-16/h3-12,17-20H,13-14,27H2,1-2H3,(H,28,29)/t17-,18-,19+,20+/m1/s1
InChIKeyPGBYMZNIZZKJFR-ZRNYENFQSA-N
MW436.47 g/mol
LogP3.37
Rot. Bonds7

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

N-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide (PubChem CID 12067247) has the molecular formula C23H27F3N2O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is N-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
PubChem CID12067247
Molecular FormulaC23H27F3N2O3
Molecular Weight436.47 g/mol
Exact Mass436.20
IUPAC NameN-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
SMILESCC1(C)O[C@@H]([C@H](N)Cc2ccccc2)[C@H]([C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)O1
InChIInChI=1S/C23H27F3N2O3/c1-22(2)30-19(17(27)13-15-9-5-3-6-10-15)20(31-22)18(28-21(29)23(24,25)26)14-16-11-7-4-8-12-16/h3-12,17-20H,13-14,27H2,1-2H3,(H,28,29)/t17-,18-,19+,20+/m1/s1
InChIKeyPGBYMZNIZZKJFR-ZRNYENFQSA-N
XLogP3.37
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

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N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
CID 12067248
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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-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-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide (CID 12067247) is N-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-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-amino-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-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide is CC1(C)O[C@@H]([C@H](N)Cc2ccccc2)[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-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide?
The InChIKey is PGBYMZNIZZKJFR-ZRNYENFQSA-N. The full InChI is InChI=1S/C23H27F3N2O3/c1-22(2)30-19(17(27)13-15-9-5-3-6-10-15)20(31-22)18(28-21(29)23(24,25)26)14-16-11-7-4-8-12-16/h3-12,17-20H,13-14,27H2,1-2H3,(H,28,29)/t17-,18-,19+,20+/m1/s1.
What are the key properties of N-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide?
N-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide has a molecular weight of 436.47 g/mol, XLogP of 3.37, 7 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-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 12067247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).