(E)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-en-1-one

C23H24FN3O3 — CID 56511102

IUPAC(E)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Oc2cccnc2)c(F)c1)N1CCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C23H24FN3O3/c24-20-15-17(6-8-21(20)30-19-5-2-10-25-16-19)7-9-22(28)26-11-13-27(14-12-26)23(29)18-3-1-4-18/h2,5-10,15-16,18H,1,3-4,11-14H2/b9-7+
InChIKeyRREGZHZAZPDAAE-VQHVLOKHSA-N
MW409.46 g/mol
LogP3.50
Rot. Bonds5

About (E)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-en-1-one

(E)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-en-1-one (PubChem CID 56511102) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is (E)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-en-1-one
PubChem CID56511102
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name(E)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Oc2cccnc2)c(F)c1)N1CCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C23H24FN3O3/c24-20-15-17(6-8-21(20)30-19-5-2-10-25-16-19)7-9-22(28)26-11-13-27(14-12-26)23(29)18-3-1-4-18/h2,5-10,15-16,18H,1,3-4,11-14H2/b9-7+
InChIKeyRREGZHZAZPDAAE-VQHVLOKHSA-N
XLogP3.50
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 166255508
(E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one
CID 90565992
1-[3-[[(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide
CID 56547916
(E)-3-(3,4-difluorophenyl)-1-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]prop-2-en-1-one
CID 170156633
(E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide
CID 56578279
pyridin-3-yl 4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carboxylate
CID 15950843
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 43170452
1-(3-pyridin-3-ylprop-2-enoyl)piperidine-4-carboxylic acid
CID 74865282
(E)-N-[1-(2,6-difluorophenyl)-1-hydroxypropan-2-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide
CID 166229813
3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]-1-(4-aminopiperidin-1-yl)prop-2-en-1-one
CID 141149496
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 75127569
(E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 75407811

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-en-1-one (CID 56511102) is (E)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(Oc2cccnc2)c(F)c1)N1CCN(C(=O)C2CCC2)CC1.
What is the InChIKey of (E)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-en-1-one?
The InChIKey is RREGZHZAZPDAAE-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H24FN3O3/c24-20-15-17(6-8-21(20)30-19-5-2-10-25-16-19)7-9-22(28)26-11-13-27(14-12-26)23(29)18-3-1-4-18/h2,5-10,15-16,18H,1,3-4,11-14H2/b9-7+.
What are the key properties of (E)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-en-1-one?
(E)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-en-1-one has a molecular weight of 409.46 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 56511102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).