[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium

C19H25ClFN3O2+2 — CID 8921894

IUPAC[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)N1CC[NH+](Cc2c(F)cccc2Cl)CC1)c1ccco1
InChIInChI=1S/C19H23ClFN3O2/c1-14(18-6-3-11-26-18)22-12-19(25)24-9-7-23(8-10-24)13-15-16(20)4-2-5-17(15)21/h2-6,11,14,22H,7-10,12-13H2,1H3/p+2/t14-/m1/s1
InChIKeyDQWVJXBCGPVEOS-CQSZACIVSA-P
MW381.88 g/mol
LogP0.62
Rot. Bonds6

About [2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium

[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium (PubChem CID 8921894) has the molecular formula C19H25ClFN3O2+2 and a molecular weight of 381.88 g/mol. Its IUPAC name is [2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium.

Molecular Properties

Compound Name[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
PubChem CID8921894
Molecular FormulaC19H25ClFN3O2+2
Molecular Weight381.88 g/mol
Exact Mass381.16
IUPAC Name[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)N1CC[NH+](Cc2c(F)cccc2Cl)CC1)c1ccco1
InChIInChI=1S/C19H23ClFN3O2/c1-14(18-6-3-11-26-18)22-12-19(25)24-9-7-23(8-10-24)13-15-16(20)4-2-5-17(15)21/h2-6,11,14,22H,7-10,12-13H2,1H3/p+2/t14-/m1/s1
InChIKeyDQWVJXBCGPVEOS-CQSZACIVSA-P
XLogP0.62
TPSA54.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-(2-chlorophenyl)ethyl]-[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8598802
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8921763
ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate
CID 7317075
1-[(2-chloro-6-fluorophenyl)methyl]-4-phenylpiperazin-1-ium
CID 6943088
[2-(2,3-dichloroanilino)-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
CID 8918435
[2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8921391
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8688434
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8636723
4-(2-chloro-6-fluorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
CID 83925251
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 9360325
1-[4-(1-chloroethyl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 106838886
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7441236

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium?
The IUPAC name of [2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium (CID 8921894) is [2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium.
What is the SMILES notation for [2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium?
The canonical SMILES for [2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium is C[C@@H]([NH2+]CC(=O)N1CC[NH+](Cc2c(F)cccc2Cl)CC1)c1ccco1.
What is the InChIKey of [2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium?
The InChIKey is DQWVJXBCGPVEOS-CQSZACIVSA-P. The full InChI is InChI=1S/C19H23ClFN3O2/c1-14(18-6-3-11-26-18)22-12-19(25)24-9-7-23(8-10-24)13-15-16(20)4-2-5-17(15)21/h2-6,11,14,22H,7-10,12-13H2,1H3/p+2/t14-/m1/s1.
What are the key properties of [2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium?
[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium has a molecular weight of 381.88 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium is sourced from PubChem (CID 8921894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).