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

C22H30FN3O3 — CID 52941676

IUPAC(2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-methoxyphenyl)methylamino]hexanamide
SMILESCOc1ccc(CNCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)cc1
InChIInChI=1S/C22H30FN3O3/c1-15-12-18(13-16(2)21(15)23)25-20(22(27)26-28)6-4-5-11-24-14-17-7-9-19(29-3)10-8-17/h7-10,12-13,20,24-25,28H,4-6,11,14H2,1-3H3,(H,26,27)/t20-/m1/s1
InChIKeySJVHGARQERICDY-HXUWFJFHSA-N
MW403.50 g/mol
LogP3.70
Rot. Bonds11

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

(2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-methoxyphenyl)methylamino]hexanamide (PubChem CID 52941676) has the molecular formula C22H30FN3O3 and a molecular weight of 403.50 g/mol. Its IUPAC name is (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-methoxyphenyl)methylamino]hexanamide.

Molecular Properties

Compound Name(2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-methoxyphenyl)methylamino]hexanamide
PubChem CID52941676
Molecular FormulaC22H30FN3O3
Molecular Weight403.50 g/mol
Exact Mass403.23
IUPAC Name(2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-methoxyphenyl)methylamino]hexanamide
SMILESCOc1ccc(CNCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)cc1
InChIInChI=1S/C22H30FN3O3/c1-15-12-18(13-16(2)21(15)23)25-20(22(27)26-28)6-4-5-11-24-14-17-7-9-19(29-3)10-8-17/h7-10,12-13,20,24-25,28H,4-6,11,14H2,1-3H3,(H,26,27)/t20-/m1/s1
InChIKeySJVHGARQERICDY-HXUWFJFHSA-N
XLogP3.70
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

N-[2-(4-fluorophenyl)ethyl]-N'-(3-methoxyphenyl)oxamide
CID 3691945
N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(2-methoxyphenyl)-N-methylpropanamide
CID 18112685
N-(4-fluorophenyl)-N'-[2-(4-methoxyphenyl)ethyl]ethanediamide
CID 2218015
N-[2-(4-methoxyphenyl)ethyl]-N'-phenyloxamide
CID 2218126
N'-(3-fluoro-4-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 7585167
(r)-2-(4-Fluoro-3,5-dimethylphenylamino)-6-(4-fluoro-3-methylbenzyloxy)-n-hydroxyhexanamide
CID 25007685
N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 58870814
N-(3-acetylphenyl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide
CID 2516429
N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-3-(4-methoxyphenyl)propanamide
CID 2540607
2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2571798
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 2672598
N~2~-acetyl-N-{1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)amino]-2-oxoethyl}-N-methylglycinamide
CID 3240130

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-methoxyphenyl)methylamino]hexanamide?
The IUPAC name of (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-methoxyphenyl)methylamino]hexanamide (CID 52941676) is (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-methoxyphenyl)methylamino]hexanamide.
What is the SMILES notation for (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-methoxyphenyl)methylamino]hexanamide?
The canonical SMILES for (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-methoxyphenyl)methylamino]hexanamide is COc1ccc(CNCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)cc1.
What is the InChIKey of (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-methoxyphenyl)methylamino]hexanamide?
The InChIKey is SJVHGARQERICDY-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H30FN3O3/c1-15-12-18(13-16(2)21(15)23)25-20(22(27)26-28)6-4-5-11-24-14-17-7-9-19(29-3)10-8-17/h7-10,12-13,20,24-25,28H,4-6,11,14H2,1-3H3,(H,26,27)/t20-/m1/s1.
What are the key properties of (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-methoxyphenyl)methylamino]hexanamide?
(2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-methoxyphenyl)methylamino]hexanamide has a molecular weight of 403.50 g/mol, XLogP of 3.70, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxy-6-[(4-methoxyphenyl)methylamino]hexanamide is sourced from PubChem (CID 52941676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).