5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3,3-dimethyl-5-oxopentanoate

C18H24ClFN2O3 — CID 7189260

IUPAC5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3,3-dimethyl-5-oxopentanoate
SMILESCC(C)(CC(=O)[O-])CC(=O)N1CC[NH+](Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C18H24ClFN2O3/c1-18(2,11-17(24)25)10-16(23)22-8-6-21(7-9-22)12-13-14(19)4-3-5-15(13)20/h3-5H,6-12H2,1-2H3,(H,24,25)
InChIKeyHNNGRVIWPYOHNJ-UHFFFAOYSA-N
MW370.85 g/mol
LogP0.26
Rot. Bonds6

About 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3,3-dimethyl-5-oxopentanoate

5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3,3-dimethyl-5-oxopentanoate (PubChem CID 7189260) has the molecular formula C18H24ClFN2O3 and a molecular weight of 370.85 g/mol. Its IUPAC name is 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3,3-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Name5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3,3-dimethyl-5-oxopentanoate
PubChem CID7189260
Molecular FormulaC18H24ClFN2O3
Molecular Weight370.85 g/mol
Exact Mass370.15
IUPAC Name5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3,3-dimethyl-5-oxopentanoate
SMILESCC(C)(CC(=O)[O-])CC(=O)N1CC[NH+](Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C18H24ClFN2O3/c1-18(2,11-17(24)25)10-16(23)22-8-6-21(7-9-22)12-13-14(19)4-3-5-15(13)20/h3-5H,6-12H2,1-2H3,(H,24,25)
InChIKeyHNNGRVIWPYOHNJ-UHFFFAOYSA-N
XLogP0.26
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.85
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3,3-dimethyl-5-oxopentanoate with MolForge

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Related Compounds

(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-6-oxopiperidine-2-carboxamide
CID 49865055
2-(1-(2-(2-Chloro-4-fluorobenzylamino)-2-oxoethyl)cyclopentyl)acetic acid
CID 45269801
N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-4,4-dimethyl-5-oxoprolinamide
CID 67461683
1-[(2-chlorophenyl)methyl]-3-methyl-N-propylpiperidine-3-carboxamide
CID 49795333
5-[[1-[(2-Chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 2810692
2-[9-(2-Chloro-4-fluorobenzyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetamide
CID 70758853
2-[9-(2-Chloro-5-fluorobenzyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetamide
CID 70759764
5-[4-[(2-Chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 2810275
1-{4-[(2-Chloro-4-fluorophenyl)methyl]piperazinyl}-3,3-dimethylbutan-1-one
CID 17249538
1-(2-chloro-6-fluorobenzyl)-N-propylpiperidine-4-carboxamide
CID 25249320
(3S*,5R*)-1-(2-chloro-6-fluoro-3-methylbenzyl)-5-[(cyclopropylamino)carbonyl]-3-piperidinecarboxylic acid
CID 56911755
N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-6-oxopiperidine-2-carboxamide
CID 25015844

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3,3-dimethyl-5-oxopentanoate?
The IUPAC name of 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3,3-dimethyl-5-oxopentanoate (CID 7189260) is 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3,3-dimethyl-5-oxopentanoate.
What is the SMILES notation for 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3,3-dimethyl-5-oxopentanoate?
The canonical SMILES for 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3,3-dimethyl-5-oxopentanoate is CC(C)(CC(=O)[O-])CC(=O)N1CC[NH+](Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3,3-dimethyl-5-oxopentanoate?
The InChIKey is HNNGRVIWPYOHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN2O3/c1-18(2,11-17(24)25)10-16(23)22-8-6-21(7-9-22)12-13-14(19)4-3-5-15(13)20/h3-5H,6-12H2,1-2H3,(H,24,25).
What are the key properties of 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3,3-dimethyl-5-oxopentanoate?
5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3,3-dimethyl-5-oxopentanoate has a molecular weight of 370.85 g/mol, XLogP of 0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3,3-dimethyl-5-oxopentanoate is sourced from PubChem (CID 7189260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).