(2S)-6-[(4-chlorophenyl)methylamino]-2-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxyhexanamide

C21H26ClFN2O2 — CID 54581015

IUPAC(2S)-6-[(4-chlorophenyl)methylamino]-2-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxyhexanamide
SMILESCc1cc(C[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)ccc1F
InChIInChI=1S/C21H26ClFN2O2/c1-15-12-17(7-10-20(15)23)13-18(21(26)25-27)4-2-3-11-24-14-16-5-8-19(22)9-6-16/h5-10,12,18,24,27H,2-4,11,13-14H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyXVGLJDLJQKFULQ-SFHVURJKSA-N
MW392.90 g/mol
LogP4.41
Rot. Bonds10

About (2S)-6-[(4-chlorophenyl)methylamino]-2-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxyhexanamide

(2S)-6-[(4-chlorophenyl)methylamino]-2-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxyhexanamide (PubChem CID 54581015) has the molecular formula C21H26ClFN2O2 and a molecular weight of 392.90 g/mol. Its IUPAC name is (2S)-6-[(4-chlorophenyl)methylamino]-2-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxyhexanamide.

Molecular Properties

Compound Name(2S)-6-[(4-chlorophenyl)methylamino]-2-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxyhexanamide
PubChem CID54581015
Molecular FormulaC21H26ClFN2O2
Molecular Weight392.90 g/mol
Exact Mass392.17
IUPAC Name(2S)-6-[(4-chlorophenyl)methylamino]-2-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxyhexanamide
SMILESCc1cc(C[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)ccc1F
InChIInChI=1S/C21H26ClFN2O2/c1-15-12-17(7-10-20(15)23)13-18(21(26)25-27)4-2-3-11-24-14-16-5-8-19(22)9-6-16/h5-10,12,18,24,27H,2-4,11,13-14H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyXVGLJDLJQKFULQ-SFHVURJKSA-N
XLogP4.41
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.90
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(S)-2-(4-fluoro-3,5-dimethylbenzyl)-6-(4-fluorobenzylamino)-N-hydroxyhexanamide
CID 24871655
(S)-2-(4-fluoro-3,5-dimethylbenzyl)-6-(4-fluoro-3-methylbenzylamino)-N-hydroxyhexanamide
CID 24991001
(S)-6-(4-chlorobenzylamino)-2-(4-fluoro-3,5-dimethylbenzyl)-N-hydroxyhexanamide
CID 24991002
(S)-2-(4-fluoro-3-methylbenzyl)-6-(4-fluorobenzylamino)-N-hydroxyhexanamide
CID 54582048
N1-(4-chlorobenzyl)-2-benzyl-N3-hydroxymalonamide
CID 16114883
(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[1-(4-fluorophenyl)propylamino]-N-hydroxyhexanamide
CID 57345501
(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-3-methylbutyl]amino]-N-hydroxyhexanamide
CID 70683216
(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-N-hydroxyhexanamide
CID 70687441
(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)propyl]amino]-N-hydroxyhexanamide
CID 70691618
(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1S)-1-(4-fluorophenyl)propyl]amino]-N-hydroxyhexanamide
CID 70691619
(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1R)-1-(4-fluorophenyl)-2-phenylethyl]amino]-N-hydroxyhexanamide
CID 70691628
(2S)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-N-hydroxyhexanamide
CID 70693705

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(4-chlorophenyl)methylamino]-2-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxyhexanamide?
The IUPAC name of (2S)-6-[(4-chlorophenyl)methylamino]-2-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxyhexanamide (CID 54581015) is (2S)-6-[(4-chlorophenyl)methylamino]-2-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxyhexanamide.
What is the SMILES notation for (2S)-6-[(4-chlorophenyl)methylamino]-2-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxyhexanamide?
The canonical SMILES for (2S)-6-[(4-chlorophenyl)methylamino]-2-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxyhexanamide is Cc1cc(C[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)ccc1F.
What is the InChIKey of (2S)-6-[(4-chlorophenyl)methylamino]-2-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxyhexanamide?
The InChIKey is XVGLJDLJQKFULQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26ClFN2O2/c1-15-12-17(7-10-20(15)23)13-18(21(26)25-27)4-2-3-11-24-14-16-5-8-19(22)9-6-16/h5-10,12,18,24,27H,2-4,11,13-14H2,1H3,(H,25,26)/t18-/m0/s1.
What are the key properties of (2S)-6-[(4-chlorophenyl)methylamino]-2-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxyhexanamide?
(2S)-6-[(4-chlorophenyl)methylamino]-2-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxyhexanamide has a molecular weight of 392.90 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(4-chlorophenyl)methylamino]-2-[(4-fluoro-3-methylphenyl)methyl]-N-hydroxyhexanamide is sourced from PubChem (CID 54581015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).