N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-fluorobenzamide

C24H36FN3O4 — CID 93196483

IUPACN-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-fluorobenzamide
SMILESCOCCCNC(=O)[C@@H](NC(=O)c1ccccc1F)C1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C24H36FN3O4/c1-24(2,3)16-20(29)28-13-10-17(11-14-28)21(23(31)26-12-7-15-32-4)27-22(30)18-8-5-6-9-19(18)25/h5-6,8-9,17,21H,7,10-16H2,1-4H3,(H,26,31)(H,27,30)/t21-/m0/s1
InChIKeyRJKHHEOPJQEJPR-NRFANRHFSA-N
MW449.57 g/mol
LogP2.75
Rot. Bonds9

About N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-fluorobenzamide

N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-fluorobenzamide (PubChem CID 93196483) has the molecular formula C24H36FN3O4 and a molecular weight of 449.57 g/mol. Its IUPAC name is N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-fluorobenzamide
PubChem CID93196483
Molecular FormulaC24H36FN3O4
Molecular Weight449.57 g/mol
Exact Mass449.27
IUPAC NameN-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-fluorobenzamide
SMILESCOCCCNC(=O)[C@@H](NC(=O)c1ccccc1F)C1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C24H36FN3O4/c1-24(2,3)16-20(29)28-13-10-17(11-14-28)21(23(31)26-12-7-15-32-4)27-22(30)18-8-5-6-9-19(18)25/h5-6,8-9,17,21H,7,10-16H2,1-4H3,(H,26,31)(H,27,30)/t21-/m0/s1
InChIKeyRJKHHEOPJQEJPR-NRFANRHFSA-N
XLogP2.75
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-fluorobenzamide
CID 46019075
2-fluoro-N-[2-(3-methoxypropylamino)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]ethyl]benzamide
CID 42840212
N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide
CID 46019124
2-fluoro-N-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]benzamide
CID 93196379
2-fluoro-N-[2-(2-methoxyethylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 42840204
2-fluoro-N-[(1R)-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]benzamide
CID 93196493
2-fluoro-N-[(1S)-2-(2-methoxyethylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 93196391
N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide
CID 93200421
N-[1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide
CID 42840222
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93197838
N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46019925
4-[(1S)-1-benzamido-2-(3-methoxypropylamino)-2-oxoethyl]-N-ethylpiperidine-1-carboxamide
CID 93183233

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-fluorobenzamide?
The IUPAC name of N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-fluorobenzamide (CID 93196483) is N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-fluorobenzamide?
The canonical SMILES for N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-fluorobenzamide is COCCCNC(=O)[C@@H](NC(=O)c1ccccc1F)C1CCN(C(=O)CC(C)(C)C)CC1.
What is the InChIKey of N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-fluorobenzamide?
The InChIKey is RJKHHEOPJQEJPR-NRFANRHFSA-N. The full InChI is InChI=1S/C24H36FN3O4/c1-24(2,3)16-20(29)28-13-10-17(11-14-28)21(23(31)26-12-7-15-32-4)27-22(30)18-8-5-6-9-19(18)25/h5-6,8-9,17,21H,7,10-16H2,1-4H3,(H,26,31)(H,27,30)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-fluorobenzamide?
N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-fluorobenzamide has a molecular weight of 449.57 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-fluorobenzamide is sourced from PubChem (CID 93196483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).