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

C21H27FN4O4 — CID 52942165

IUPAC(2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-nitrophenyl)methylamino]hexanamide
SMILESCc1cc(N[C@H](CCCCNCc2ccc([N+](=O)[O-])cc2)C(=O)NO)cc(C)c1F
InChIInChI=1S/C21H27FN4O4/c1-14-11-17(12-15(2)20(14)22)24-19(21(27)25-28)5-3-4-10-23-13-16-6-8-18(9-7-16)26(29)30/h6-9,11-12,19,23-24,28H,3-5,10,13H2,1-2H3,(H,25,27)/t19-/m1/s1
InChIKeyUVKRJBLKXFSHCX-LJQANCHMSA-N
MW418.47 g/mol
LogP3.60
Rot. Bonds11

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

(2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-nitrophenyl)methylamino]hexanamide (PubChem CID 52942165) has the molecular formula C21H27FN4O4 and a molecular weight of 418.47 g/mol. Its IUPAC name is (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-nitrophenyl)methylamino]hexanamide.

Molecular Properties

Compound Name(2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-nitrophenyl)methylamino]hexanamide
PubChem CID52942165
Molecular FormulaC21H27FN4O4
Molecular Weight418.47 g/mol
Exact Mass418.20
IUPAC Name(2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-nitrophenyl)methylamino]hexanamide
SMILESCc1cc(N[C@H](CCCCNCc2ccc([N+](=O)[O-])cc2)C(=O)NO)cc(C)c1F
InChIInChI=1S/C21H27FN4O4/c1-14-11-17(12-15(2)20(14)22)24-19(21(27)25-28)5-3-4-10-23-13-16-6-8-18(9-7-16)26(29)30/h6-9,11-12,19,23-24,28H,3-5,10,13H2,1-2H3,(H,25,27)/t19-/m1/s1
InChIKeyUVKRJBLKXFSHCX-LJQANCHMSA-N
XLogP3.60
TPSA116.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-nitrophenyl)methylamino]hexanamide?
The IUPAC name of (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-nitrophenyl)methylamino]hexanamide (CID 52942165) is (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-nitrophenyl)methylamino]hexanamide.
What is the SMILES notation for (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-nitrophenyl)methylamino]hexanamide?
The canonical SMILES for (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-nitrophenyl)methylamino]hexanamide is Cc1cc(N[C@H](CCCCNCc2ccc([N+](=O)[O-])cc2)C(=O)NO)cc(C)c1F.
What is the InChIKey of (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-nitrophenyl)methylamino]hexanamide?
The InChIKey is UVKRJBLKXFSHCX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27FN4O4/c1-14-11-17(12-15(2)20(14)22)24-19(21(27)25-28)5-3-4-10-23-13-16-6-8-18(9-7-16)26(29)30/h6-9,11-12,19,23-24,28H,3-5,10,13H2,1-2H3,(H,25,27)/t19-/m1/s1.
What are the key properties of (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-nitrophenyl)methylamino]hexanamide?
(2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-nitrophenyl)methylamino]hexanamide has a molecular weight of 418.47 g/mol, XLogP of 3.60, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-nitrophenyl)methylamino]hexanamide is sourced from PubChem (CID 52942165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).