(2S)-6-(dibenzylamino)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-N-hydroxyhexanamide

C29H35FN2O2 — CID 157291455

IUPAC(2S)-6-(dibenzylamino)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-N-hydroxyhexanamide
SMILESCc1cc(C[C@H](CCCCN(Cc2ccccc2)Cc2ccccc2)C(=O)NO)cc(C)c1F
InChIInChI=1S/C29H35FN2O2/c1-22-17-26(18-23(2)28(22)30)19-27(29(33)31-34)15-9-10-16-32(20-24-11-5-3-6-12-24)21-25-13-7-4-8-14-25/h3-8,11-14,17-18,27,34H,9-10,15-16,19-21H2,1-2H3,(H,31,33)/t27-/m0/s1
InChIKeyBAVVUXKLMMHBFH-MHZLTWQESA-N
MW462.61 g/mol
LogP5.98
Rot. Bonds12

About (2S)-6-(dibenzylamino)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-N-hydroxyhexanamide

(2S)-6-(dibenzylamino)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-N-hydroxyhexanamide (PubChem CID 157291455) has the molecular formula C29H35FN2O2 and a molecular weight of 462.61 g/mol. Its IUPAC name is (2S)-6-(dibenzylamino)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-N-hydroxyhexanamide.

Molecular Properties

Compound Name(2S)-6-(dibenzylamino)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-N-hydroxyhexanamide
PubChem CID157291455
Molecular FormulaC29H35FN2O2
Molecular Weight462.61 g/mol
Exact Mass462.27
IUPAC Name(2S)-6-(dibenzylamino)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-N-hydroxyhexanamide
SMILESCc1cc(C[C@H](CCCCN(Cc2ccccc2)Cc2ccccc2)C(=O)NO)cc(C)c1F
InChIInChI=1S/C29H35FN2O2/c1-22-17-26(18-23(2)28(22)30)19-27(29(33)31-34)15-9-10-16-32(20-24-11-5-3-6-12-24)21-25-13-7-4-8-14-25/h3-8,11-14,17-18,27,34H,9-10,15-16,19-21H2,1-2H3,(H,31,33)/t27-/m0/s1
InChIKeyBAVVUXKLMMHBFH-MHZLTWQESA-N
XLogP5.98
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 55.98
H-Bond Donors ≤ 52
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

(2S)-6-[2-(5-fluoro-2-pyridinyl)propan-2-ylamino]-N-hydroxy-2-[(3,4,5-trimethylphenyl)methyl]hexanamide
CID 165004511
(2S)-6-[ethyl-[(1R)-1-(5-methoxy-2-pyridinyl)ethyl]amino]-N-hydroxy-2-[(3,4,5-trimethylphenyl)methyl]hexanamide
CID 165004516
N,N,N',N'-tetrabenzylpentane-1,5-diamine
CID 134925977
6-[benzyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate
CID 168891946
3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82327653
azane;3-(dibenzylamino)propanoic acid
CID 162310692
N,N-dibenzyldodecan-1-amine
CID 11508874
4-(dibenzylamino)butanehydrazide
CID 130159101
4-[benzyl(2-phenylethyl)amino]-N-hydroxybutanamide
CID 155156496
(2S)-6-[[(1R)-1-(5-chloro-2-pyridinyl)ethyl]amino]-N-hydroxy-2-[(3,4,5-trimethylphenyl)methyl]hexanamide;(2S)-6-[[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-N-hydroxy-2-[(3,4,5-trimethylphenyl)methyl]hexanamide;(2S)-N-hydroxy-6-[[(1R)-1-(5-methyl-2-pyridinyl)ethyl]amino]-2-[(3,4,5-trimethylphenyl)methyl]hexanamide;methane
CID 165088313
N,N-dibenzylnonan-1-amine;hydrochloride
CID 173190892
N,N-dibenzyl-3-fluorobutan-1-amine
CID 146026294

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(dibenzylamino)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-N-hydroxyhexanamide?
The IUPAC name of (2S)-6-(dibenzylamino)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-N-hydroxyhexanamide (CID 157291455) is (2S)-6-(dibenzylamino)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-N-hydroxyhexanamide.
What is the SMILES notation for (2S)-6-(dibenzylamino)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-N-hydroxyhexanamide?
The canonical SMILES for (2S)-6-(dibenzylamino)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-N-hydroxyhexanamide is Cc1cc(C[C@H](CCCCN(Cc2ccccc2)Cc2ccccc2)C(=O)NO)cc(C)c1F.
What is the InChIKey of (2S)-6-(dibenzylamino)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-N-hydroxyhexanamide?
The InChIKey is BAVVUXKLMMHBFH-MHZLTWQESA-N. The full InChI is InChI=1S/C29H35FN2O2/c1-22-17-26(18-23(2)28(22)30)19-27(29(33)31-34)15-9-10-16-32(20-24-11-5-3-6-12-24)21-25-13-7-4-8-14-25/h3-8,11-14,17-18,27,34H,9-10,15-16,19-21H2,1-2H3,(H,31,33)/t27-/m0/s1.
What are the key properties of (2S)-6-(dibenzylamino)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-N-hydroxyhexanamide?
(2S)-6-(dibenzylamino)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-N-hydroxyhexanamide has a molecular weight of 462.61 g/mol, XLogP of 5.98, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(dibenzylamino)-2-[(4-fluoro-3,5-dimethylphenyl)methyl]-N-hydroxyhexanamide is sourced from PubChem (CID 157291455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).