3-(1-acetylpiperidin-4-yl)-N-[2-amino-5-(4-fluorophenyl)phenyl]prop-2-enamide

C22H24FN3O2 — CID 123640632

IUPAC3-(1-acetylpiperidin-4-yl)-N-[2-amino-5-(4-fluorophenyl)phenyl]prop-2-enamide
SMILESCC(=O)N1CCC(C=CC(=O)Nc2cc(-c3ccc(F)cc3)ccc2N)CC1
InChIInChI=1S/C22H24FN3O2/c1-15(27)26-12-10-16(11-13-26)2-9-22(28)25-21-14-18(5-8-20(21)24)17-3-6-19(23)7-4-17/h2-9,14,16H,10-13,24H2,1H3,(H,25,28)
InChIKeyPJWZPTVOTDSSJM-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.83
Rot. Bonds4

About 3-(1-acetylpiperidin-4-yl)-N-[2-amino-5-(4-fluorophenyl)phenyl]prop-2-enamide

3-(1-acetylpiperidin-4-yl)-N-[2-amino-5-(4-fluorophenyl)phenyl]prop-2-enamide (PubChem CID 123640632) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is 3-(1-acetylpiperidin-4-yl)-N-[2-amino-5-(4-fluorophenyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1-acetylpiperidin-4-yl)-N-[2-amino-5-(4-fluorophenyl)phenyl]prop-2-enamide
PubChem CID123640632
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name3-(1-acetylpiperidin-4-yl)-N-[2-amino-5-(4-fluorophenyl)phenyl]prop-2-enamide
SMILESCC(=O)N1CCC(C=CC(=O)Nc2cc(-c3ccc(F)cc3)ccc2N)CC1
InChIInChI=1S/C22H24FN3O2/c1-15(27)26-12-10-16(11-13-26)2-9-22(28)25-21-14-18(5-8-20(21)24)17-3-6-19(23)7-4-17/h2-9,14,16H,10-13,24H2,1H3,(H,25,28)
InChIKeyPJWZPTVOTDSSJM-UHFFFAOYSA-N
XLogP3.83
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-acetylpiperidin-4-yl)-N-[2-amino-5-(4-fluorophenyl)phenyl]prop-2-enamide?
The IUPAC name of 3-(1-acetylpiperidin-4-yl)-N-[2-amino-5-(4-fluorophenyl)phenyl]prop-2-enamide (CID 123640632) is 3-(1-acetylpiperidin-4-yl)-N-[2-amino-5-(4-fluorophenyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(1-acetylpiperidin-4-yl)-N-[2-amino-5-(4-fluorophenyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(1-acetylpiperidin-4-yl)-N-[2-amino-5-(4-fluorophenyl)phenyl]prop-2-enamide is CC(=O)N1CCC(C=CC(=O)Nc2cc(-c3ccc(F)cc3)ccc2N)CC1.
What is the InChIKey of 3-(1-acetylpiperidin-4-yl)-N-[2-amino-5-(4-fluorophenyl)phenyl]prop-2-enamide?
The InChIKey is PJWZPTVOTDSSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-15(27)26-12-10-16(11-13-26)2-9-22(28)25-21-14-18(5-8-20(21)24)17-3-6-19(23)7-4-17/h2-9,14,16H,10-13,24H2,1H3,(H,25,28).
What are the key properties of 3-(1-acetylpiperidin-4-yl)-N-[2-amino-5-(4-fluorophenyl)phenyl]prop-2-enamide?
3-(1-acetylpiperidin-4-yl)-N-[2-amino-5-(4-fluorophenyl)phenyl]prop-2-enamide has a molecular weight of 381.45 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetylpiperidin-4-yl)-N-[2-amino-5-(4-fluorophenyl)phenyl]prop-2-enamide is sourced from PubChem (CID 123640632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).