[1-[4-amino-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate

C25H27F3N2O3 — CID 174301843

IUPAC[1-[4-amino-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)N1C2CC(C2)C(N)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C25H27F3N2O3/c1-13(31)33-25(2,3)24(32)30-19-9-16(10-19)23(29)21(30)11-14-5-4-6-20(22(14)28)15-7-17(26)12-18(27)8-15/h4-8,12,16,19,21,23H,9-11,29H2,1-3H3
InChIKeyNEDPVFUUDPQLEK-UHFFFAOYSA-N
MW460.50 g/mol
LogP3.97
Rot. Bonds5

About [1-[4-amino-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate

[1-[4-amino-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 174301843) has the molecular formula C25H27F3N2O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is [1-[4-amino-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[4-amino-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID174301843
Molecular FormulaC25H27F3N2O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name[1-[4-amino-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)N1C2CC(C2)C(N)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C25H27F3N2O3/c1-13(31)33-25(2,3)24(32)30-19-9-16(10-19)23(29)21(30)11-14-5-4-6-20(22(14)28)15-7-17(26)12-18(27)8-15/h4-8,12,16,19,21,23H,9-11,29H2,1-3H3
InChIKeyNEDPVFUUDPQLEK-UHFFFAOYSA-N
XLogP3.97
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-[4-amino-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate with MolForge

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Related Compounds

[1-[(3S,4S)-3-[(2-fluoro-3-phenylphenyl)methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 177253393
tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 171802919
ethane;[1-[2-[[2-fluoro-3-[3-fluoro-5-(trihydroxymethyl)phenyl]phenyl]methyl]-3-(trifluoromethylsulfinylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 177365941
[1-[5-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-2,2-dihydroxy-4-(trifluoromethylsulfinylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 177365905
[1-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 177365968
tert-butyl 3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-hydroxyimino-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 171802931
[[(3S,4S)-3-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium
CID 174302487
[[(3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(oxolane-2-carbonyl)-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium
CID 174302141
N-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfinamide
CID 177365719
1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(N,S-dimethylsulfinimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 177365913
[(2R)-1-[(3S,4S)-3-[[3-(3-cyano-5-fluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate
CID 177253372
1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 177365847

Frequently Asked Questions

What is the IUPAC name of [1-[4-amino-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[4-amino-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate (CID 174301843) is [1-[4-amino-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[4-amino-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[4-amino-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)N1C2CC(C2)C(N)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F.
What is the InChIKey of [1-[4-amino-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is NEDPVFUUDPQLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O3/c1-13(31)33-25(2,3)24(32)30-19-9-16(10-19)23(29)21(30)11-14-5-4-6-20(22(14)28)15-7-17(26)12-18(27)8-15/h4-8,12,16,19,21,23H,9-11,29H2,1-3H3.
What are the key properties of [1-[4-amino-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate?
[1-[4-amino-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 460.50 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-amino-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 174301843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).