[(1R)-1-(2-chlorophenyl)ethyl]-[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium

C21H27ClFN3O+2 — CID 8598802

IUPAC[(1R)-1-(2-chlorophenyl)ethyl]-[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)N1CC[NH+](Cc2ccccc2F)CC1)c1ccccc1Cl
InChIInChI=1S/C21H25ClFN3O/c1-16(18-7-3-4-8-19(18)22)24-14-21(27)26-12-10-25(11-13-26)15-17-6-2-5-9-20(17)23/h2-9,16,24H,10-15H2,1H3/p+2/t16-/m1/s1
InChIKeyIFZPRGNGXFTHBZ-MRXNPFEDSA-P
MW391.92 g/mol
LogP1.03
Rot. Bonds6

About [(1R)-1-(2-chlorophenyl)ethyl]-[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium

[(1R)-1-(2-chlorophenyl)ethyl]-[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium (PubChem CID 8598802) has the molecular formula C21H27ClFN3O+2 and a molecular weight of 391.92 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl]-[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)ethyl]-[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
PubChem CID8598802
Molecular FormulaC21H27ClFN3O+2
Molecular Weight391.92 g/mol
Exact Mass391.18
IUPAC Name[(1R)-1-(2-chlorophenyl)ethyl]-[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)N1CC[NH+](Cc2ccccc2F)CC1)c1ccccc1Cl
InChIInChI=1S/C21H25ClFN3O/c1-16(18-7-3-4-8-19(18)22)24-14-21(27)26-12-10-25(11-13-26)15-17-6-2-5-9-20(17)23/h2-9,16,24H,10-15H2,1H3/p+2/t16-/m1/s1
InChIKeyIFZPRGNGXFTHBZ-MRXNPFEDSA-P
XLogP1.03
TPSA41.36 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze [(1R)-1-(2-chlorophenyl)ethyl]-[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium with MolForge

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Related Compounds

[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8688434
[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
CID 8921894
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8636723
[(1S)-1-(2-chlorophenyl)ethyl]-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]azanium
CID 8599138
1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6943021
1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-phenylethanone
CID 4745609
1-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone
CID 4754589
2-[(2S)-1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 7470831
[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium
CID 9255199
[(1S)-1-(2-chlorophenyl)ethyl]-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium
CID 9306625
3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one
CID 4742437
[(1S)-1-(2-chlorophenyl)ethyl]-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium
CID 8598709

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl]-[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl]-[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium (CID 8598802) is [(1R)-1-(2-chlorophenyl)ethyl]-[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl]-[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl]-[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium is C[C@@H]([NH2+]CC(=O)N1CC[NH+](Cc2ccccc2F)CC1)c1ccccc1Cl.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl]-[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The InChIKey is IFZPRGNGXFTHBZ-MRXNPFEDSA-P. The full InChI is InChI=1S/C21H25ClFN3O/c1-16(18-7-3-4-8-19(18)22)24-14-21(27)26-12-10-25(11-13-26)15-17-6-2-5-9-20(17)23/h2-9,16,24H,10-15H2,1H3/p+2/t16-/m1/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl]-[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
[(1R)-1-(2-chlorophenyl)ethyl]-[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium has a molecular weight of 391.92 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)ethyl]-[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 8598802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).