(2S)-6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide

C23H30F2N2O3 — CID 54579980

IUPAC(2S)-6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide
SMILESCO[C@H](CC(CCCCNCc1ccc(F)c(C)c1)C(=O)NO)c1ccc(F)cc1
InChIInChI=1S/C23H30F2N2O3/c1-16-13-17(6-11-21(16)25)15-26-12-4-3-5-19(23(28)27-29)14-22(30-2)18-7-9-20(24)10-8-18/h6-11,13,19,22,26,29H,3-5,12,14-15H2,1-2H3,(H,27,28)/t19?,22-/m1/s1
InChIKeyWRWKTNIEVZHRJG-AVKWCDSFSA-N
MW420.50 g/mol
LogP4.43
Rot. Bonds12

About (2S)-6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide

(2S)-6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide (PubChem CID 54579980) has the molecular formula C23H30F2N2O3 and a molecular weight of 420.50 g/mol. Its IUPAC name is (2S)-6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide.

Molecular Properties

Compound Name(2S)-6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide
PubChem CID54579980
Molecular FormulaC23H30F2N2O3
Molecular Weight420.50 g/mol
Exact Mass420.22
IUPAC Name(2S)-6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide
SMILESCO[C@H](CC(CCCCNCc1ccc(F)c(C)c1)C(=O)NO)c1ccc(F)cc1
InChIInChI=1S/C23H30F2N2O3/c1-16-13-17(6-11-21(16)25)15-26-12-4-3-5-19(23(28)27-29)14-22(30-2)18-7-9-20(24)10-8-18/h6-11,13,19,22,26,29H,3-5,12,14-15H2,1-2H3,(H,27,28)/t19?,22-/m1/s1
InChIKeyWRWKTNIEVZHRJG-AVKWCDSFSA-N
XLogP4.43
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.43
H-Bond Donors ≤ 53
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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Related Compounds

(2s)-6-[(4-Fluorobenzyl)amino]-2-[(2r)-2-(4-Fluorophenyl)-2-Methoxyethyl]-N-Hydroxyhexanamide
CID 54582019
(2s,4r)-2-(2-{[3-(4-Fluoro-3-Methylphenyl)propyl](Methyl)amino}ethyl)-4-(4-Fluorophenyl)-N-Hydroxy-4-Methoxybutanamide
CID 25134297
(5S,6S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)azepan-2-one
CID 44412207
(4R,5S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)azepan-2-one
CID 44412225
(3R,5S,6S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)-3-methylazepan-2-one
CID 44412445
(S)-2-((R)-2-(4-fluoro-3-methylphenyl)-2-methoxyethyl)-6-(4-fluorobenzylamino)-N-hydroxyhexanamide
CID 54582020
(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-[1-(4-fluorophenyl)propylamino]-N-hydroxyhexanamide
CID 57345502
[(5S,7R)-7-(4-fluorophenyl)-5-(hydroxycarbamoyl)-7-methoxyheptyl]-[(4-fluorophenyl)methyl]azanium
CID 72200759
(2S)-6-(N-ethyl-4-fluoroanilino)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide
CID 168273827
(S)-6-(4-fluorophenethylamino)-2-((R)-2-(4-fluorophenyl)-2-methoxyethyl)-N-hydroxyhexanamide
CID 25164605
(2s,4r)-4-(4-Fluorophenyl)-n-hydroxy-4-methoxy-2-(2-(4-phenethylpiperazin-1-yl)ethyl)butanamide
CID 52945720
(2s,4r)-2-(2-(Dimethylamino)ethyl)-4-(4-fluorophenyl)-n-hydroxy-4-methoxybutanamide
CID 52945792

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide?
The IUPAC name of (2S)-6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide (CID 54579980) is (2S)-6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide.
What is the SMILES notation for (2S)-6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide?
The canonical SMILES for (2S)-6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide is CO[C@H](CC(CCCCNCc1ccc(F)c(C)c1)C(=O)NO)c1ccc(F)cc1.
What is the InChIKey of (2S)-6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide?
The InChIKey is WRWKTNIEVZHRJG-AVKWCDSFSA-N. The full InChI is InChI=1S/C23H30F2N2O3/c1-16-13-17(6-11-21(16)25)15-26-12-4-3-5-19(23(28)27-29)14-22(30-2)18-7-9-20(24)10-8-18/h6-11,13,19,22,26,29H,3-5,12,14-15H2,1-2H3,(H,27,28)/t19?,22-/m1/s1.
What are the key properties of (2S)-6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide?
(2S)-6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide has a molecular weight of 420.50 g/mol, XLogP of 4.43, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide is sourced from PubChem (CID 54579980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).