N-[(2S,3R)-4-[(5-bromo-2-phenylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C25H25BrF2N2O2 — CID 58909328

IUPACN-[(2S,3R)-4-[(5-bromo-2-phenylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cc(Br)ccc1-c1ccccc1
InChIInChI=1S/C25H25BrF2N2O2/c1-16(31)30-24(11-17-9-21(27)13-22(28)10-17)25(32)15-29-14-19-12-20(26)7-8-23(19)18-5-3-2-4-6-18/h2-10,12-13,24-25,29,32H,11,14-15H2,1H3,(H,30,31)/t24-,25+/m0/s1
InChIKeyVDHXDLFOCNSEAB-LOSJGSFVSA-N
MW503.39 g/mol
LogP4.59
Rot. Bonds9

About N-[(2S,3R)-4-[(5-bromo-2-phenylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-4-[(5-bromo-2-phenylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 58909328) has the molecular formula C25H25BrF2N2O2 and a molecular weight of 503.39 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(5-bromo-2-phenylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[(5-bromo-2-phenylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID58909328
Molecular FormulaC25H25BrF2N2O2
Molecular Weight503.39 g/mol
Exact Mass502.11
IUPAC NameN-[(2S,3R)-4-[(5-bromo-2-phenylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cc(Br)ccc1-c1ccccc1
InChIInChI=1S/C25H25BrF2N2O2/c1-16(31)30-24(11-17-9-21(27)13-22(28)10-17)25(32)15-29-14-19-12-20(26)7-8-23(19)18-5-3-2-4-6-18/h2-10,12-13,24-25,29,32H,11,14-15H2,1H3,(H,30,31)/t24-,25+/m0/s1
InChIKeyVDHXDLFOCNSEAB-LOSJGSFVSA-N
XLogP4.59
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(3-fluorophenyl)-5-(2-methylpropyl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide;palladium;tetrakis(triphenylphosphane)
CID 173196993
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-[(2-methylpropan-2-yl)oxy]-2-phenylphenyl]methylamino]butan-2-yl]benzamide
CID 69297213
N-[(2R,3S)-1-[[2-(3-fluorophenyl)-5-(2-methylpropyl)phenyl]methylamino]-2-hydroxypentan-3-yl]acetamide
CID 142874210
N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
CID 11620528
N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-pyrrol-1-ylphenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
CID 11684462
[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746
N-[(3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-4-pyridinyl]methylamino]-3-hydroxybutan-2-yl]acetamide
CID 70884092
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]acetamide
CID 68538544
N-[(2S)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 143116996
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662262
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-phenylpyridine-3-carboxamide
CID 70881611
N-[4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 143203130

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(5-bromo-2-phenylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[(5-bromo-2-phenylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 58909328) is N-[(2S,3R)-4-[(5-bromo-2-phenylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[(5-bromo-2-phenylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[(5-bromo-2-phenylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cc(Br)ccc1-c1ccccc1.
What is the InChIKey of N-[(2S,3R)-4-[(5-bromo-2-phenylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is VDHXDLFOCNSEAB-LOSJGSFVSA-N. The full InChI is InChI=1S/C25H25BrF2N2O2/c1-16(31)30-24(11-17-9-21(27)13-22(28)10-17)25(32)15-29-14-19-12-20(26)7-8-23(19)18-5-3-2-4-6-18/h2-10,12-13,24-25,29,32H,11,14-15H2,1H3,(H,30,31)/t24-,25+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[(5-bromo-2-phenylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[(5-bromo-2-phenylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 503.39 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[(5-bromo-2-phenylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 58909328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).