(2S)-N-(2-benzoyl-4-chlorophenyl)-4,4,4-trifluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanamide

C22H24ClF3N2O4 — CID 139424638

IUPAC(2S)-N-(2-benzoyl-4-chlorophenyl)-4,4,4-trifluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanamide
SMILESCC(C)(C)OC(O)N[C@@H](CC(F)(F)F)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C22H24ClF3N2O4/c1-21(2,3)32-20(31)28-17(12-22(24,25)26)19(30)27-16-10-9-14(23)11-15(16)18(29)13-7-5-4-6-8-13/h4-11,17,20,28,31H,12H2,1-3H3,(H,27,30)/t17-,20?/m0/s1
InChIKeyZACJLOHZLQQITI-DIMJTDRSSA-N
MW472.89 g/mol
LogP4.51
Rot. Bonds8

About (2S)-N-(2-benzoyl-4-chlorophenyl)-4,4,4-trifluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanamide

(2S)-N-(2-benzoyl-4-chlorophenyl)-4,4,4-trifluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanamide (PubChem CID 139424638) has the molecular formula C22H24ClF3N2O4 and a molecular weight of 472.89 g/mol. Its IUPAC name is (2S)-N-(2-benzoyl-4-chlorophenyl)-4,4,4-trifluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-(2-benzoyl-4-chlorophenyl)-4,4,4-trifluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanamide
PubChem CID139424638
Molecular FormulaC22H24ClF3N2O4
Molecular Weight472.89 g/mol
Exact Mass472.14
IUPAC Name(2S)-N-(2-benzoyl-4-chlorophenyl)-4,4,4-trifluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanamide
SMILESCC(C)(C)OC(O)N[C@@H](CC(F)(F)F)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C22H24ClF3N2O4/c1-21(2,3)32-20(31)28-17(12-22(24,25)26)19(30)27-16-10-9-14(23)11-15(16)18(29)13-7-5-4-6-8-13/h4-11,17,20,28,31H,12H2,1-3H3,(H,27,30)/t17-,20?/m0/s1
InChIKeyZACJLOHZLQQITI-DIMJTDRSSA-N
XLogP4.51
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.89
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-benzoyl-4-chlorophenyl)-4,4,4-trifluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanamide?
The IUPAC name of (2S)-N-(2-benzoyl-4-chlorophenyl)-4,4,4-trifluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanamide (CID 139424638) is (2S)-N-(2-benzoyl-4-chlorophenyl)-4,4,4-trifluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-(2-benzoyl-4-chlorophenyl)-4,4,4-trifluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanamide?
The canonical SMILES for (2S)-N-(2-benzoyl-4-chlorophenyl)-4,4,4-trifluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanamide is CC(C)(C)OC(O)N[C@@H](CC(F)(F)F)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of (2S)-N-(2-benzoyl-4-chlorophenyl)-4,4,4-trifluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanamide?
The InChIKey is ZACJLOHZLQQITI-DIMJTDRSSA-N. The full InChI is InChI=1S/C22H24ClF3N2O4/c1-21(2,3)32-20(31)28-17(12-22(24,25)26)19(30)27-16-10-9-14(23)11-15(16)18(29)13-7-5-4-6-8-13/h4-11,17,20,28,31H,12H2,1-3H3,(H,27,30)/t17-,20?/m0/s1.
What are the key properties of (2S)-N-(2-benzoyl-4-chlorophenyl)-4,4,4-trifluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanamide?
(2S)-N-(2-benzoyl-4-chlorophenyl)-4,4,4-trifluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanamide has a molecular weight of 472.89 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-benzoyl-4-chlorophenyl)-4,4,4-trifluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanamide is sourced from PubChem (CID 139424638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).