(2R)-6-[(4-chlorophenyl)methylamino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide

C21H27ClFN3O2 — CID 52949570

IUPAC(2R)-6-[(4-chlorophenyl)methylamino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide
SMILESCc1cc(N[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)cc(C)c1F
InChIInChI=1S/C21H27ClFN3O2/c1-14-11-18(12-15(2)20(14)23)25-19(21(27)26-28)5-3-4-10-24-13-16-6-8-17(22)9-7-16/h6-9,11-12,19,24-25,28H,3-5,10,13H2,1-2H3,(H,26,27)/t19-/m1/s1
InChIKeyIMKMZPHENJBYRA-LJQANCHMSA-N
MW407.92 g/mol
LogP4.34
Rot. Bonds10

About (2R)-6-[(4-chlorophenyl)methylamino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide

(2R)-6-[(4-chlorophenyl)methylamino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide (PubChem CID 52949570) has the molecular formula C21H27ClFN3O2 and a molecular weight of 407.92 g/mol. Its IUPAC name is (2R)-6-[(4-chlorophenyl)methylamino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide.

Molecular Properties

Compound Name(2R)-6-[(4-chlorophenyl)methylamino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide
PubChem CID52949570
Molecular FormulaC21H27ClFN3O2
Molecular Weight407.92 g/mol
Exact Mass407.18
IUPAC Name(2R)-6-[(4-chlorophenyl)methylamino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide
SMILESCc1cc(N[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)cc(C)c1F
InChIInChI=1S/C21H27ClFN3O2/c1-14-11-18(12-15(2)20(14)23)25-19(21(27)26-28)5-3-4-10-24-13-16-6-8-17(22)9-7-16/h6-9,11-12,19,24-25,28H,3-5,10,13H2,1-2H3,(H,26,27)/t19-/m1/s1
InChIKeyIMKMZPHENJBYRA-LJQANCHMSA-N
XLogP4.34
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 54.34
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)-6-[(4-chlorophenyl)methylamino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide?
The IUPAC name of (2R)-6-[(4-chlorophenyl)methylamino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide (CID 52949570) is (2R)-6-[(4-chlorophenyl)methylamino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide.
What is the SMILES notation for (2R)-6-[(4-chlorophenyl)methylamino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide?
The canonical SMILES for (2R)-6-[(4-chlorophenyl)methylamino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide is Cc1cc(N[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)cc(C)c1F.
What is the InChIKey of (2R)-6-[(4-chlorophenyl)methylamino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide?
The InChIKey is IMKMZPHENJBYRA-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27ClFN3O2/c1-14-11-18(12-15(2)20(14)23)25-19(21(27)26-28)5-3-4-10-24-13-16-6-8-17(22)9-7-16/h6-9,11-12,19,24-25,28H,3-5,10,13H2,1-2H3,(H,26,27)/t19-/m1/s1.
What are the key properties of (2R)-6-[(4-chlorophenyl)methylamino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide?
(2R)-6-[(4-chlorophenyl)methylamino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide has a molecular weight of 407.92 g/mol, XLogP of 4.34, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[(4-chlorophenyl)methylamino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide is sourced from PubChem (CID 52949570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).