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

C20H22F3NO3 — CID 11090226

IUPACN-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzyl-2,2,2-trifluoroacetamide
SMILESC=CC1=C[C@H]2OC(C)(C)O[C@H]2[C@@H](N(Cc2ccccc2)C(=O)C(F)(F)F)C1
InChIInChI=1S/C20H22F3NO3/c1-4-13-10-15(17-16(11-13)26-19(2,3)27-17)24(18(25)20(21,22)23)12-14-8-6-5-7-9-14/h4-9,11,15-17H,1,10,12H2,2-3H3/t15-,16+,17-/m0/s1
InChIKeyLHIFPYHOEQEHRE-BBWFWOEESA-N
MW381.39 g/mol
LogP3.98
Rot. Bonds4

About 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

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 (PubChem CID 11090226) has the molecular formula C20H22F3NO3 and a molecular weight of 381.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzyl-2,2,2-trifluoroacetamide
PubChem CID11090226
Molecular FormulaC20H22F3NO3
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC NameN-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzyl-2,2,2-trifluoroacetamide
SMILESC=CC1=C[C@H]2OC(C)(C)O[C@H]2[C@@H](N(Cc2ccccc2)C(=O)C(F)(F)F)C1
InChIInChI=1S/C20H22F3NO3/c1-4-13-10-15(17-16(11-13)26-19(2,3)27-17)24(18(25)20(21,22)23)12-14-8-6-5-7-9-14/h4-9,11,15-17H,1,10,12H2,2-3H3/t15-,16+,17-/m0/s1
InChIKeyLHIFPYHOEQEHRE-BBWFWOEESA-N
XLogP3.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-((1S)-1-Phenylethyl)-N-(1,4-dioxaspiro[4.5]dec-8-yl)-2,2,2-trifluoroacetamide
CID 86609653
N-benzyl-N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
CID 10697454
1-[(3aS,4S,6aR)-2,2-dimethyl-4-[(E)-4-phenylmethoxybut-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2,2,2-trifluoroethanone
CID 11372952
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
[(2R,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl] acetate
CID 45277166
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-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC1=C[C@H]2OC(C)(C)O[C@H]2[C@@H](N(Cc2ccccc2)C(=O)C(F)(F)F)C1.
What is the InChIKey of 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?
The InChIKey is LHIFPYHOEQEHRE-BBWFWOEESA-N. The full InChI is InChI=1S/C20H22F3NO3/c1-4-13-10-15(17-16(11-13)26-19(2,3)27-17)24(18(25)20(21,22)23)12-14-8-6-5-7-9-14/h4-9,11,15-17H,1,10,12H2,2-3H3/t15-,16+,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 381.39 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11090226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).