N-benzyl-N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynyl]-2,2,2-trifluoroacetamide

C20H22F3NO3 — CID 102271372

IUPACN-benzyl-N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynyl]-2,2,2-trifluoroacetamide
SMILESC#CC[C@@H]([C@H]1OC(C)(C)O[C@@H]1C=C)N(Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C20H22F3NO3/c1-5-10-15(17-16(6-2)26-19(3,4)27-17)24(18(25)20(21,22)23)13-14-11-8-7-9-12-14/h1,6-9,11-12,15-17H,2,10,13H2,3-4H3/t15-,16+,17+/m0/s1
InChIKeyWSPQBBCTYLXJDH-GVDBMIGSSA-N
MW381.39 g/mol
LogP3.68
Rot. Bonds6

About N-benzyl-N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynyl]-2,2,2-trifluoroacetamide

N-benzyl-N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynyl]-2,2,2-trifluoroacetamide (PubChem CID 102271372) has the molecular formula C20H22F3NO3 and a molecular weight of 381.39 g/mol. Its IUPAC name is N-benzyl-N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-benzyl-N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynyl]-2,2,2-trifluoroacetamide
PubChem CID102271372
Molecular FormulaC20H22F3NO3
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC NameN-benzyl-N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynyl]-2,2,2-trifluoroacetamide
SMILESC#CC[C@@H]([C@H]1OC(C)(C)O[C@@H]1C=C)N(Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C20H22F3NO3/c1-5-10-15(17-16(6-2)26-19(3,4)27-17)24(18(25)20(21,22)23)13-14-11-8-7-9-12-14/h1,6-9,11-12,15-17H,2,10,13H2,3-4H3/t15-,16+,17+/m0/s1
InChIKeyWSPQBBCTYLXJDH-GVDBMIGSSA-N
XLogP3.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide
CID 134881147
N-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzyl-2,2,2-trifluoroacetamide
CID 11090226
N-benzyl-N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide
CID 11711563
N-benzyl-N-[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynyl]-2,2,2-trifluoroacetamide
CID 11760711
(1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluorobut-2-yn-1-amine
CID 23729624
N-[(3aS,4S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-5-yl]-N-benzyl-2,2,2-trifluoroacetamide
CID 101074076
N-[(2,5-difluorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide
CID 166415626
N-benzyl-N-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-yl]-2,2,2-trifluoroacetamide
CID 177587285
N-benzyl-2-bromo-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]acetamide
CID 139343341
N-benzyl-2-bromo-N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]acetamide
CID 139358751
(4R)-3-benzyl-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-oxazolidin-2-one
CID 10590550
(1S)-N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-1-amine
CID 10891436

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-benzyl-N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynyl]-2,2,2-trifluoroacetamide (CID 102271372) is N-benzyl-N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-benzyl-N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-benzyl-N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynyl]-2,2,2-trifluoroacetamide is C#CC[C@@H]([C@H]1OC(C)(C)O[C@@H]1C=C)N(Cc1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of N-benzyl-N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynyl]-2,2,2-trifluoroacetamide?
The InChIKey is WSPQBBCTYLXJDH-GVDBMIGSSA-N. The full InChI is InChI=1S/C20H22F3NO3/c1-5-10-15(17-16(6-2)26-19(3,4)27-17)24(18(25)20(21,22)23)13-14-11-8-7-9-12-14/h1,6-9,11-12,15-17H,2,10,13H2,3-4H3/t15-,16+,17+/m0/s1.
What are the key properties of N-benzyl-N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynyl]-2,2,2-trifluoroacetamide?
N-benzyl-N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynyl]-2,2,2-trifluoroacetamide has a molecular weight of 381.39 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 102271372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).