(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-1-one

C21H33FN4O2 — CID 124778128

IUPAC(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-1-one
SMILESC[C@H](O)CN1CCN(C(=O)[C@@H](C)N2CCN(c3ccc(F)cc3)CC2)C[C@H]1C
InChIInChI=1S/C21H33FN4O2/c1-16-14-26(13-12-25(16)15-17(2)27)21(28)18(3)23-8-10-24(11-9-23)20-6-4-19(22)5-7-20/h4-7,16-18,27H,8-15H2,1-3H3/t16-,17+,18-/m1/s1
InChIKeyITDKYIUOQWQPNN-FGTMMUONSA-N
MW392.52 g/mol
LogP1.25
Rot. Bonds5

About (2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-1-one

(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-1-one (PubChem CID 124778128) has the molecular formula C21H33FN4O2 and a molecular weight of 392.52 g/mol. Its IUPAC name is (2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-1-one
PubChem CID124778128
Molecular FormulaC21H33FN4O2
Molecular Weight392.52 g/mol
Exact Mass392.26
IUPAC Name(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-1-one
SMILESC[C@H](O)CN1CCN(C(=O)[C@@H](C)N2CCN(c3ccc(F)cc3)CC2)C[C@H]1C
InChIInChI=1S/C21H33FN4O2/c1-16-14-26(13-12-25(16)15-17(2)27)21(28)18(3)23-8-10-24(11-9-23)20-6-4-19(22)5-7-20/h4-7,16-18,27H,8-15H2,1-3H3/t16-,17+,18-/m1/s1
InChIKeyITDKYIUOQWQPNN-FGTMMUONSA-N
XLogP1.25
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-aminopiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 119380573
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 78786208
1-(4-aminopiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 119375838
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(3-hydroxypiperidin-1-yl)propan-1-one
CID 110884135
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 17496772
(3S)-1-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-3-carboxamide
CID 94461656
(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 9431608
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
N-[1-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]methanesulfonamide
CID 78842204
(2R)-1,2-bis(4-phenylpiperazin-1-yl)propan-1-one
CID 9250288
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 78897651
2-amino-1-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119880087

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-1-one (CID 124778128) is (2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-1-one is C[C@H](O)CN1CCN(C(=O)[C@@H](C)N2CCN(c3ccc(F)cc3)CC2)C[C@H]1C.
What is the InChIKey of (2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-1-one?
The InChIKey is ITDKYIUOQWQPNN-FGTMMUONSA-N. The full InChI is InChI=1S/C21H33FN4O2/c1-16-14-26(13-12-25(16)15-17(2)27)21(28)18(3)23-8-10-24(11-9-23)20-6-4-19(22)5-7-20/h4-7,16-18,27H,8-15H2,1-3H3/t16-,17+,18-/m1/s1.
What are the key properties of (2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-1-one?
(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-1-one has a molecular weight of 392.52 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 124778128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).