3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]prop-2-enamide

C23H24FN3O5 — CID 6724109

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)N[C@@H](CO)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24FN3O5/c24-17-3-5-18(6-4-17)26-9-11-27(12-10-26)23(30)19(14-28)25-22(29)8-2-16-1-7-20-21(13-16)32-15-31-20/h1-8,13,19,28H,9-12,14-15H2,(H,25,29)/t19-/m0/s1
InChIKeyRXULFXWATSNUBL-IBGZPJMESA-N
MW441.46 g/mol
LogP1.39
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]prop-2-enamide (PubChem CID 6724109) has the molecular formula C23H24FN3O5 and a molecular weight of 441.46 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]prop-2-enamide
PubChem CID6724109
Molecular FormulaC23H24FN3O5
Molecular Weight441.46 g/mol
Exact Mass441.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)N[C@@H](CO)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24FN3O5/c24-17-3-5-18(6-4-17)26-9-11-27(12-10-26)23(30)19(14-28)25-22(29)8-2-16-1-7-20-21(13-16)32-15-31-20/h1-8,13,19,28H,9-12,14-15H2,(H,25,29)/t19-/m0/s1
InChIKeyRXULFXWATSNUBL-IBGZPJMESA-N
XLogP1.39
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3-phenylprop-2-enamide
CID 6724445
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one
CID 172559068
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]prop-2-enamide
CID 18565424
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 6258069
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
(2S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclooctyl-3-hydroxypropanamide
CID 6724103
N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 5164665
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 4660034
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 171346732
3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-(4-methoxyphenyl)methyl]prop-2-enamide
CID 76870070
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 2268652
2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(diethylamino)propanoic acid
CID 139214106

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]prop-2-enamide (CID 6724109) is 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]prop-2-enamide is O=C(C=Cc1ccc2c(c1)OCO2)N[C@@H](CO)C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]prop-2-enamide?
The InChIKey is RXULFXWATSNUBL-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24FN3O5/c24-17-3-5-18(6-4-17)26-9-11-27(12-10-26)23(30)19(14-28)25-22(29)8-2-16-1-7-20-21(13-16)32-15-31-20/h1-8,13,19,28H,9-12,14-15H2,(H,25,29)/t19-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]prop-2-enamide has a molecular weight of 441.46 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]prop-2-enamide is sourced from PubChem (CID 6724109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).