[3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid

C24H31BF2N2O4 — CID 70332629

IUPAC[3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(B(O)O)c2)CCCCC1
InChIInChI=1S/C24H31BF2N2O4/c1-16(30)29-22(12-17-10-20(26)14-21(27)11-17)23(31)15-28-24(8-3-2-4-9-24)18-6-5-7-19(13-18)25(32)33/h5-7,10-11,13-14,22-23,28,31-33H,2-4,8-9,12,15H2,1H3,(H,29,30)/t22-,23+/m0/s1
InChIKeySNTNEVGSMJSGPF-XZOQPEGZSA-N
MW460.33 g/mol
LogP1.50
Rot. Bonds9

About [3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid

[3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid (PubChem CID 70332629) has the molecular formula C24H31BF2N2O4 and a molecular weight of 460.33 g/mol. Its IUPAC name is [3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid
PubChem CID70332629
Molecular FormulaC24H31BF2N2O4
Molecular Weight460.33 g/mol
Exact Mass460.23
IUPAC Name[3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(B(O)O)c2)CCCCC1
InChIInChI=1S/C24H31BF2N2O4/c1-16(30)29-22(12-17-10-20(26)14-21(27)11-17)23(31)15-28-24(8-3-2-4-9-24)18-6-5-7-19(13-18)25(32)33/h5-7,10-11,13-14,22-23,28,31-33H,2-4,8-9,12,15H2,1H3,(H,29,30)/t22-,23+/m0/s1
InChIKeySNTNEVGSMJSGPF-XZOQPEGZSA-N
XLogP1.50
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 51.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 68539303
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;hydrochloride
CID 68539302
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-iodophenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591323
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pentan-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591333
N-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 58591536
ethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate
CID 58591289
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrrolidin-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591457
N-[4-[[1-(4-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591487
N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 69471470
N-[4-[[1-[3-(5-acetylthiophen-3-yl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591525
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-thiophen-3-ylcyclohexyl)amino]butan-2-yl]acetamide
CID 58591392
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3-methyl-2-pyridinyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide
CID 58591279

Frequently Asked Questions

What is the IUPAC name of [3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid?
The IUPAC name of [3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid (CID 70332629) is [3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid.
What is the SMILES notation for [3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid?
The canonical SMILES for [3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(B(O)O)c2)CCCCC1.
What is the InChIKey of [3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid?
The InChIKey is SNTNEVGSMJSGPF-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H31BF2N2O4/c1-16(30)29-22(12-17-10-20(26)14-21(27)11-17)23(31)15-28-24(8-3-2-4-9-24)18-6-5-7-19(13-18)25(32)33/h5-7,10-11,13-14,22-23,28,31-33H,2-4,8-9,12,15H2,1H3,(H,29,30)/t22-,23+/m0/s1.
What are the key properties of [3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid?
[3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid has a molecular weight of 460.33 g/mol, XLogP of 1.50, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid is sourced from PubChem (CID 70332629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).