3-(3-fluorophenyl)-1-[(3S)-4-[3-(3-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C23H22F2N2O2 — CID 78906132

IUPAC3-(3-fluorophenyl)-1-[(3S)-4-[3-(3-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC[C@H]1CN(C(=O)C=Cc2cccc(F)c2)CCN1C(=O)C=Cc1cccc(F)c1
InChIInChI=1S/C23H22F2N2O2/c1-17-16-26(22(28)10-8-18-4-2-6-20(24)14-18)12-13-27(17)23(29)11-9-19-5-3-7-21(25)15-19/h2-11,14-15,17H,12-13,16H2,1H3/t17-/m0/s1
InChIKeyPQBFLLNALLFZKN-KRWDZBQOSA-N
MW396.44 g/mol
LogP3.75
Rot. Bonds4

About 3-(3-fluorophenyl)-1-[(3S)-4-[3-(3-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one

3-(3-fluorophenyl)-1-[(3S)-4-[3-(3-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 78906132) has the molecular formula C23H22F2N2O2 and a molecular weight of 396.44 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[(3S)-4-[3-(3-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[(3S)-4-[3-(3-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID78906132
Molecular FormulaC23H22F2N2O2
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name3-(3-fluorophenyl)-1-[(3S)-4-[3-(3-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC[C@H]1CN(C(=O)C=Cc2cccc(F)c2)CCN1C(=O)C=Cc1cccc(F)c1
InChIInChI=1S/C23H22F2N2O2/c1-17-16-26(22(28)10-8-18-4-2-6-20(24)14-18)12-13-27(17)23(29)11-9-19-5-3-7-21(25)15-19/h2-11,14-15,17H,12-13,16H2,1H3/t17-/m0/s1
InChIKeyPQBFLLNALLFZKN-KRWDZBQOSA-N
XLogP3.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.75
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

1-(3,5-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one;hydrochloride
CID 126772425
3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756
(E)-3-(3-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 107224874
(E)-3-(3-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415685
1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 126795120
1-[3-(3-fluorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid
CID 77034563
(3R,6R)-1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 95146129
(E)-3-(3-fluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 102738505
(2R)-4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]morpholine-2-carboxamide
CID 94371381
(E)-3-(3-fluorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422389
1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-4-methylpiperidine-2-carboxylic acid
CID 114421740

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[(3S)-4-[3-(3-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3-fluorophenyl)-1-[(3S)-4-[3-(3-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 78906132) is 3-(3-fluorophenyl)-1-[(3S)-4-[3-(3-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[(3S)-4-[3-(3-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-1-[(3S)-4-[3-(3-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C[C@H]1CN(C(=O)C=Cc2cccc(F)c2)CCN1C(=O)C=Cc1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[(3S)-4-[3-(3-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is PQBFLLNALLFZKN-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22F2N2O2/c1-17-16-26(22(28)10-8-18-4-2-6-20(24)14-18)12-13-27(17)23(29)11-9-19-5-3-7-21(25)15-19/h2-11,14-15,17H,12-13,16H2,1H3/t17-/m0/s1.
What are the key properties of 3-(3-fluorophenyl)-1-[(3S)-4-[3-(3-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
3-(3-fluorophenyl)-1-[(3S)-4-[3-(3-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 396.44 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[(3S)-4-[3-(3-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 78906132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).