(2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanamide

C22H27F4N3O2 — CID 52945891

IUPAC(2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanamide
SMILESCc1cc(N[C@H](CCCCNCc2ccc(C(F)(F)F)cc2)C(=O)NO)cc(C)c1F
InChIInChI=1S/C22H27F4N3O2/c1-14-11-18(12-15(2)20(14)23)28-19(21(30)29-31)5-3-4-10-27-13-16-6-8-17(9-7-16)22(24,25)26/h6-9,11-12,19,27-28,31H,3-5,10,13H2,1-2H3,(H,29,30)/t19-/m1/s1
InChIKeyBTIWHGODFARUMB-LJQANCHMSA-N
MW441.47 g/mol
LogP4.71
Rot. Bonds10

About (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanamide

(2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanamide (PubChem CID 52945891) has the molecular formula C22H27F4N3O2 and a molecular weight of 441.47 g/mol. Its IUPAC name is (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanamide.

Molecular Properties

Compound Name(2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanamide
PubChem CID52945891
Molecular FormulaC22H27F4N3O2
Molecular Weight441.47 g/mol
Exact Mass441.20
IUPAC Name(2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanamide
SMILESCc1cc(N[C@H](CCCCNCc2ccc(C(F)(F)F)cc2)C(=O)NO)cc(C)c1F
InChIInChI=1S/C22H27F4N3O2/c1-14-11-18(12-15(2)20(14)23)28-19(21(30)29-31)5-3-4-10-27-13-16-6-8-17(9-7-16)22(24,25)26/h6-9,11-12,19,27-28,31H,3-5,10,13H2,1-2H3,(H,29,30)/t19-/m1/s1
InChIKeyBTIWHGODFARUMB-LJQANCHMSA-N
XLogP4.71
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanamide?
The IUPAC name of (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanamide (CID 52945891) is (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanamide.
What is the SMILES notation for (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanamide?
The canonical SMILES for (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanamide is Cc1cc(N[C@H](CCCCNCc2ccc(C(F)(F)F)cc2)C(=O)NO)cc(C)c1F.
What is the InChIKey of (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanamide?
The InChIKey is BTIWHGODFARUMB-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27F4N3O2/c1-14-11-18(12-15(2)20(14)23)28-19(21(30)29-31)5-3-4-10-27-13-16-6-8-17(9-7-16)22(24,25)26/h6-9,11-12,19,27-28,31H,3-5,10,13H2,1-2H3,(H,29,30)/t19-/m1/s1.
What are the key properties of (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanamide?
(2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanamide has a molecular weight of 441.47 g/mol, XLogP of 4.71, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanamide is sourced from PubChem (CID 52945891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).