1-[[3-[(2,5-difluoro-3-phenylphenyl)methyl]-2-[(2R)-2-hydroxypropanoyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]butan-2-one

C26H30F2N2O3 — CID 174303011

IUPAC1-[[3-[(2,5-difluoro-3-phenylphenyl)methyl]-2-[(2R)-2-hydroxypropanoyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]butan-2-one
SMILESCCC(=O)CNC1C2CC(C2)N(C(=O)[C@@H](C)O)C1Cc1cc(F)cc(-c2ccccc2)c1F
InChIInChI=1S/C26H30F2N2O3/c1-3-21(32)14-29-25-18-10-20(11-18)30(26(33)15(2)31)23(25)12-17-9-19(27)13-22(24(17)28)16-7-5-4-6-8-16/h4-9,13,15,18,20,23,25,29,31H,3,10-12,14H2,1-2H3/t15-,18?,20?,23?,25?/m1/s1
InChIKeyUUVNUKOTRJVOGP-PNEMGKAOSA-N
MW456.53 g/mol
LogP3.48
Rot. Bonds8

About 1-[[3-[(2,5-difluoro-3-phenylphenyl)methyl]-2-[(2R)-2-hydroxypropanoyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]butan-2-one

1-[[3-[(2,5-difluoro-3-phenylphenyl)methyl]-2-[(2R)-2-hydroxypropanoyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]butan-2-one (PubChem CID 174303011) has the molecular formula C26H30F2N2O3 and a molecular weight of 456.53 g/mol. Its IUPAC name is 1-[[3-[(2,5-difluoro-3-phenylphenyl)methyl]-2-[(2R)-2-hydroxypropanoyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]butan-2-one.

Molecular Properties

Compound Name1-[[3-[(2,5-difluoro-3-phenylphenyl)methyl]-2-[(2R)-2-hydroxypropanoyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]butan-2-one
PubChem CID174303011
Molecular FormulaC26H30F2N2O3
Molecular Weight456.53 g/mol
Exact Mass456.22
IUPAC Name1-[[3-[(2,5-difluoro-3-phenylphenyl)methyl]-2-[(2R)-2-hydroxypropanoyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]butan-2-one
SMILESCCC(=O)CNC1C2CC(C2)N(C(=O)[C@@H](C)O)C1Cc1cc(F)cc(-c2ccccc2)c1F
InChIInChI=1S/C26H30F2N2O3/c1-3-21(32)14-29-25-18-10-20(11-18)30(26(33)15(2)31)23(25)12-17-9-19(27)13-22(24(17)28)16-7-5-4-6-8-16/h4-9,13,15,18,20,23,25,29,31H,3,10-12,14H2,1-2H3/t15-,18?,20?,23?,25?/m1/s1
InChIKeyUUVNUKOTRJVOGP-PNEMGKAOSA-N
XLogP3.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[3-[(2,5-difluoro-3-phenylphenyl)methyl]-2-[(2R)-2-hydroxypropanoyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]butan-2-one with MolForge

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Related Compounds

[(2R)-1-[(3S,4S)-3-[(2,5-difluoro-3-phenylphenyl)methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate
CID 174302785
[[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-cyclopropyl-oxidosulfanium
CID 174302593
[(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-[(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
(6S,7S)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N,N-dimethyl-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036372
tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 171802919
N-[(3S,4S)-3-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-hydroxy-2-methylpropanoyl)-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide
CID 171803083
[[(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)-2-[(2R)-2-acetyloxypropanoyl]-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium
CID 174302907
[[(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
(6R,7R)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-N-ethyl-5-[1-[(2R)-oxetan-2-yl]ethenyl]spiro[2.4]heptan-7-amine
CID 169173707
N-[(1R,3R,4R,5S)-2-(cyclopropanecarbonyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide
CID 178179852

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2,5-difluoro-3-phenylphenyl)methyl]-2-[(2R)-2-hydroxypropanoyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]butan-2-one?
The IUPAC name of 1-[[3-[(2,5-difluoro-3-phenylphenyl)methyl]-2-[(2R)-2-hydroxypropanoyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]butan-2-one (CID 174303011) is 1-[[3-[(2,5-difluoro-3-phenylphenyl)methyl]-2-[(2R)-2-hydroxypropanoyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]butan-2-one.
What is the SMILES notation for 1-[[3-[(2,5-difluoro-3-phenylphenyl)methyl]-2-[(2R)-2-hydroxypropanoyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]butan-2-one?
The canonical SMILES for 1-[[3-[(2,5-difluoro-3-phenylphenyl)methyl]-2-[(2R)-2-hydroxypropanoyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]butan-2-one is CCC(=O)CNC1C2CC(C2)N(C(=O)[C@@H](C)O)C1Cc1cc(F)cc(-c2ccccc2)c1F.
What is the InChIKey of 1-[[3-[(2,5-difluoro-3-phenylphenyl)methyl]-2-[(2R)-2-hydroxypropanoyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]butan-2-one?
The InChIKey is UUVNUKOTRJVOGP-PNEMGKAOSA-N. The full InChI is InChI=1S/C26H30F2N2O3/c1-3-21(32)14-29-25-18-10-20(11-18)30(26(33)15(2)31)23(25)12-17-9-19(27)13-22(24(17)28)16-7-5-4-6-8-16/h4-9,13,15,18,20,23,25,29,31H,3,10-12,14H2,1-2H3/t15-,18?,20?,23?,25?/m1/s1.
What are the key properties of 1-[[3-[(2,5-difluoro-3-phenylphenyl)methyl]-2-[(2R)-2-hydroxypropanoyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]butan-2-one?
1-[[3-[(2,5-difluoro-3-phenylphenyl)methyl]-2-[(2R)-2-hydroxypropanoyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]butan-2-one has a molecular weight of 456.53 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(2,5-difluoro-3-phenylphenyl)methyl]-2-[(2R)-2-hydroxypropanoyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]butan-2-one is sourced from PubChem (CID 174303011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).