N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]acetamide

C22H28F2N2O2 — CID 54586032

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(C(C)C)c1
InChIInChI=1S/C22H28F2N2O2/c1-14(2)18-6-4-5-16(7-18)12-25-13-22(28)21(26-15(3)27)10-17-8-19(23)11-20(24)9-17/h4-9,11,14,21-22,25,28H,10,12-13H2,1-3H3,(H,26,27)/t21-,22+/m0/s1
InChIKeyBCHBFHFXBPRLMV-FCHUYYIVSA-N
MW390.47 g/mol
LogP3.29
Rot. Bonds9

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]acetamide (PubChem CID 54586032) has the molecular formula C22H28F2N2O2 and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]acetamide
PubChem CID54586032
Molecular FormulaC22H28F2N2O2
Molecular Weight390.47 g/mol
Exact Mass390.21
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(C(C)C)c1
InChIInChI=1S/C22H28F2N2O2/c1-14(2)18-6-4-5-16(7-18)12-25-13-22(28)21(26-15(3)27)10-17-8-19(23)11-20(24)9-17/h4-9,11,14,21-22,25,28H,10,12-13H2,1-3H3,(H,26,27)/t21-,22+/m0/s1
InChIKeyBCHBFHFXBPRLMV-FCHUYYIVSA-N
XLogP3.29
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]acetamide (CID 54586032) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(C(C)C)c1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]acetamide?
The InChIKey is BCHBFHFXBPRLMV-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H28F2N2O2/c1-14(2)18-6-4-5-16(7-18)12-25-13-22(28)21(26-15(3)27)10-17-8-19(23)11-20(24)9-17/h4-9,11,14,21-22,25,28H,10,12-13H2,1-3H3,(H,26,27)/t21-,22+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]acetamide has a molecular weight of 390.47 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]acetamide is sourced from PubChem (CID 54586032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).