(2S)-1-(4-fluorophenyl)-2-phenyl-3-piperazine-1,4-diium-1-ylpropan-1-one

C19H23FN2O+2 — CID 7033475

IUPAC(2S)-1-(4-fluorophenyl)-2-phenyl-3-piperazine-1,4-diium-1-ylpropan-1-one
SMILESO=C(c1ccc(F)cc1)[C@H](C[NH+]1CC[NH2+]CC1)c1ccccc1
InChIInChI=1S/C19H21FN2O/c20-17-8-6-16(7-9-17)19(23)18(15-4-2-1-3-5-15)14-22-12-10-21-11-13-22/h1-9,18,21H,10-14H2/p+2/t18-/m1/s1
InChIKeySCRCNTHGYYOTET-GOSISDBHSA-P
MW314.40 g/mol
LogP0.25
Rot. Bonds5

About (2S)-1-(4-fluorophenyl)-2-phenyl-3-piperazine-1,4-diium-1-ylpropan-1-one

(2S)-1-(4-fluorophenyl)-2-phenyl-3-piperazine-1,4-diium-1-ylpropan-1-one (PubChem CID 7033475) has the molecular formula C19H23FN2O+2 and a molecular weight of 314.40 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)-2-phenyl-3-piperazine-1,4-diium-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)-2-phenyl-3-piperazine-1,4-diium-1-ylpropan-1-one
PubChem CID7033475
Molecular FormulaC19H23FN2O+2
Molecular Weight314.40 g/mol
Exact Mass314.18
IUPAC Name(2S)-1-(4-fluorophenyl)-2-phenyl-3-piperazine-1,4-diium-1-ylpropan-1-one
SMILESO=C(c1ccc(F)cc1)[C@H](C[NH+]1CC[NH2+]CC1)c1ccccc1
InChIInChI=1S/C19H21FN2O/c20-17-8-6-16(7-9-17)19(23)18(15-4-2-1-3-5-15)14-22-12-10-21-11-13-22/h1-9,18,21H,10-14H2/p+2/t18-/m1/s1
InChIKeySCRCNTHGYYOTET-GOSISDBHSA-P
XLogP0.25
TPSA38.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-1-(4-chlorophenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one
CID 6947664
3-(azepan-1-ium-1-yl)-1-(4-chlorophenyl)-2-phenylpropan-1-one
CID 5037308
(2R)-1-(4-ethoxyphenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one
CID 6922135
1-(3-fluoro-4-methoxyphenyl)-3-morpholin-4-ium-4-yl-2-phenylpropan-1-one chloride
CID 44667894
1,4-bis(4-fluorophenyl)-2,3-diphenylbutane-1,4-dione
CID 70902431
3-(benzenesulfonyl)-1,2-bis(4-fluorophenyl)propan-1-one
CID 122231061
4-fluoro-1,2-diphenylbutan-1-one
CID 174928566
1-(4-iodophenyl)-2-phenylbutan-1-one
CID 11772471
(2R)-3-(4-fluorophenyl)-2-phenylpropanoic acid
CID 795470
1-(4-chlorophenyl)-3-hydroxy-2-phenylpropan-1-one
CID 122226240
(2R)-1-(4-hydroxyphenyl)-2-phenylbutan-1-one
CID 914909
4-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 63184399

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)-2-phenyl-3-piperazine-1,4-diium-1-ylpropan-1-one?
The IUPAC name of (2S)-1-(4-fluorophenyl)-2-phenyl-3-piperazine-1,4-diium-1-ylpropan-1-one (CID 7033475) is (2S)-1-(4-fluorophenyl)-2-phenyl-3-piperazine-1,4-diium-1-ylpropan-1-one.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)-2-phenyl-3-piperazine-1,4-diium-1-ylpropan-1-one?
The canonical SMILES for (2S)-1-(4-fluorophenyl)-2-phenyl-3-piperazine-1,4-diium-1-ylpropan-1-one is O=C(c1ccc(F)cc1)[C@H](C[NH+]1CC[NH2+]CC1)c1ccccc1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)-2-phenyl-3-piperazine-1,4-diium-1-ylpropan-1-one?
The InChIKey is SCRCNTHGYYOTET-GOSISDBHSA-P. The full InChI is InChI=1S/C19H21FN2O/c20-17-8-6-16(7-9-17)19(23)18(15-4-2-1-3-5-15)14-22-12-10-21-11-13-22/h1-9,18,21H,10-14H2/p+2/t18-/m1/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)-2-phenyl-3-piperazine-1,4-diium-1-ylpropan-1-one?
(2S)-1-(4-fluorophenyl)-2-phenyl-3-piperazine-1,4-diium-1-ylpropan-1-one has a molecular weight of 314.40 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)-2-phenyl-3-piperazine-1,4-diium-1-ylpropan-1-one is sourced from PubChem (CID 7033475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).