(E)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-3-phenylprop-2-en-1-one

C23H23FN2O2 — CID 51897927

IUPAC(E)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)CC1
InChIInChI=1S/C23H23FN2O2/c24-19-9-7-18(8-10-19)20-16-21(20)23(28)26-14-12-25(13-15-26)22(27)11-6-17-4-2-1-3-5-17/h1-11,20-21H,12-16H2/b11-6+/t20-,21+/m1/s1
InChIKeyKOEMLYJPSSUHCL-NEKKKOKASA-N
MW378.45 g/mol
LogP3.31
Rot. Bonds4

About (E)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 51897927) has the molecular formula C23H23FN2O2 and a molecular weight of 378.45 g/mol. Its IUPAC name is (E)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID51897927
Molecular FormulaC23H23FN2O2
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Name(E)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)CC1
InChIInChI=1S/C23H23FN2O2/c24-19-9-7-18(8-10-19)20-16-21(20)23(28)26-14-12-25(13-15-26)22(27)11-6-17-4-2-1-3-5-17/h1-11,20-21H,12-16H2/b11-6+/t20-,21+/m1/s1
InChIKeyKOEMLYJPSSUHCL-NEKKKOKASA-N
XLogP3.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 108567719
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 51896883
[(1S,2S)-2-phenylcyclopropyl]-piperazin-1-ylmethanone
CID 51893718
[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone
CID 110629306
[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 94525636
[2-(4-fluorophenyl)cyclopropyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 51291999
[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 94532811
(E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 75407811
[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 98774935
5-[4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 14053735
[2-(4-fluorophenyl)cyclopropyl]-(2-phenylmorpholin-4-yl)methanone
CID 134040067
[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-[4-(1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 51896857

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 51897927) is (E)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is KOEMLYJPSSUHCL-NEKKKOKASA-N. The full InChI is InChI=1S/C23H23FN2O2/c24-19-9-7-18(8-10-19)20-16-21(20)23(28)26-14-12-25(13-15-26)22(27)11-6-17-4-2-1-3-5-17/h1-11,20-21H,12-16H2/b11-6+/t20-,21+/m1/s1.
What are the key properties of (E)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 378.45 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 51897927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).