4-fluoro-N-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide

C21H28FN3O3 — CID 42840244

IUPAC4-fluoro-N-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
SMILESC=CCNC(=O)C(NC(=O)c1ccc(F)cc1)C1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C21H28FN3O3/c1-4-11-23-20(27)18(24-19(26)16-5-7-17(22)8-6-16)15-9-12-25(13-10-15)21(28)14(2)3/h4-8,14-15,18H,1,9-13H2,2-3H3,(H,23,27)(H,24,26)
InChIKeyPZKHPYZSSQXJTK-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.12
Rot. Bonds7

About 4-fluoro-N-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide

4-fluoro-N-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide (PubChem CID 42840244) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is 4-fluoro-N-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
PubChem CID42840244
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Name4-fluoro-N-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
SMILESC=CCNC(=O)C(NC(=O)c1ccc(F)cc1)C1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C21H28FN3O3/c1-4-11-23-20(27)18(24-19(26)16-5-7-17(22)8-6-16)15-9-12-25(13-10-15)21(28)14(2)3/h4-8,14-15,18H,1,9-13H2,2-3H3,(H,23,27)(H,24,26)
InChIKeyPZKHPYZSSQXJTK-UHFFFAOYSA-N
XLogP2.12
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 93199501
N-[2-anilino-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 46014635
N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-(propylamino)ethyl]-4-fluorobenzamide
CID 93178716
N-[(1R)-1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 93199509
N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 46020368
N-[2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide
CID 42840460
N-[(1R)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 93199519
N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-(prop-2-enylamino)ethyl]-3-methylbenzamide
CID 42840419
N-[(1S)-2-(2-methoxyethylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199700
N-[(1S)-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 93199265
4-fluoro-N-[(1R)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-(propylamino)ethyl]benzamide
CID 93178750
4-methoxy-N-[(1S)-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 93197718

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide (CID 42840244) is 4-fluoro-N-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide is C=CCNC(=O)C(NC(=O)c1ccc(F)cc1)C1CCN(C(=O)C(C)C)CC1.
What is the InChIKey of 4-fluoro-N-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide?
The InChIKey is PZKHPYZSSQXJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-4-11-23-20(27)18(24-19(26)16-5-7-17(22)8-6-16)15-9-12-25(13-10-15)21(28)14(2)3/h4-8,14-15,18H,1,9-13H2,2-3H3,(H,23,27)(H,24,26).
What are the key properties of 4-fluoro-N-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide?
4-fluoro-N-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide has a molecular weight of 389.47 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]benzamide is sourced from PubChem (CID 42840244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).