[(1R)-1-(3,4-difluorophenyl)ethyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium

C20H24F2N3O+ — CID 9348672

IUPAC[(1R)-1-(3,4-difluorophenyl)ethyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H23F2N3O/c1-15(16-7-8-18(21)19(22)13-16)23-14-20(26)25-11-9-24(10-12-25)17-5-3-2-4-6-17/h2-8,13,15,23H,9-12,14H2,1H3/p+1/t15-/m1/s1
InChIKeyVBQLQTMUONKQCQ-OAHLLOKOSA-O
MW360.43 g/mol
LogP1.94
Rot. Bonds5

About [(1R)-1-(3,4-difluorophenyl)ethyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium

[(1R)-1-(3,4-difluorophenyl)ethyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium (PubChem CID 9348672) has the molecular formula C20H24F2N3O+ and a molecular weight of 360.43 g/mol. Its IUPAC name is [(1R)-1-(3,4-difluorophenyl)ethyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(3,4-difluorophenyl)ethyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium
PubChem CID9348672
Molecular FormulaC20H24F2N3O+
Molecular Weight360.43 g/mol
Exact Mass360.19
IUPAC Name[(1R)-1-(3,4-difluorophenyl)ethyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H23F2N3O/c1-15(16-7-8-18(21)19(22)13-16)23-14-20(26)25-11-9-24(10-12-25)17-5-3-2-4-6-17/h2-8,13,15,23H,9-12,14H2,1H3/p+1/t15-/m1/s1
InChIKeyVBQLQTMUONKQCQ-OAHLLOKOSA-O
XLogP1.94
TPSA40.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(1R)-1-(3,4-difluorophenyl)ethyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium with MolForge

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Related Compounds

[(1R)-1-naphthalen-1-ylethyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium
CID 9348920
[(1S)-1-(4-bromophenyl)propyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium
CID 9348692
4-(3-chlorophenyl)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]piperazine-1-carboxamide
CID 25336780
(2R)-2-(3-fluoro-4-phenylphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 95242620
(2S)-2-(3-fluoro-4-phenylphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 95242619
[2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9375590
[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium
CID 8593616
2-(1-phenylethylamino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 108997260
2-(4-chloro-2-fluoroanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2486451
1-[4-(3,4-difluorophenyl)piperazin-1-yl]-2,2-diphenylethanone
CID 113081358
[(1R)-1-(3,4-difluorophenyl)ethyl]-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]azanium
CID 9375826
3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873770

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3,4-difluorophenyl)ethyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium?
The IUPAC name of [(1R)-1-(3,4-difluorophenyl)ethyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium (CID 9348672) is [(1R)-1-(3,4-difluorophenyl)ethyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium.
What is the SMILES notation for [(1R)-1-(3,4-difluorophenyl)ethyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium?
The canonical SMILES for [(1R)-1-(3,4-difluorophenyl)ethyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium is C[C@@H]([NH2+]CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(F)c(F)c1.
What is the InChIKey of [(1R)-1-(3,4-difluorophenyl)ethyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium?
The InChIKey is VBQLQTMUONKQCQ-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H23F2N3O/c1-15(16-7-8-18(21)19(22)13-16)23-14-20(26)25-11-9-24(10-12-25)17-5-3-2-4-6-17/h2-8,13,15,23H,9-12,14H2,1H3/p+1/t15-/m1/s1.
What are the key properties of [(1R)-1-(3,4-difluorophenyl)ethyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium?
[(1R)-1-(3,4-difluorophenyl)ethyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium has a molecular weight of 360.43 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3,4-difluorophenyl)ethyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium is sourced from PubChem (CID 9348672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).