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

C18H24ClFN2O3 — CID 2810275

IUPAC5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCN(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
LogP3.01
Rot. Bonds6

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

5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 2810275) 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-1-yl]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID2810275
Molecular FormulaC18H24ClFN2O3
Molecular Weight370.85 g/mol
Exact Mass370.15
IUPAC Name5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCN(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
XLogP3.01
TPSA60.85 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 ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-(1-(2-(2-Chloro-4-fluorobenzylamino)-2-oxoethyl)cyclopentyl)acetic acid
CID 45269801
5-[[1-[(2-Chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 2810692
1-(2-Chloro-4-fluorobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 49791434
1-(5-Chloro-2-fluorobenzoyl)-3-propylpiperidine-3-carboxylic acid
CID 70762802
6-[4-[(2-Chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2810276
5-[4-(2-Chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid
CID 6733916
2-[[1-[(2-Chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 6734114
1-{4-[(2-Chloro-4-fluorophenyl)methyl]piperazinyl}-2,2-dimethylpropan-1-one
CID 17249475
1-{4-[(2-Chloro-4-fluorophenyl)methyl]piperazinyl}-3,3-dimethylbutan-1-one
CID 17249538
1-{4-[(2-Chloro-4-fluorophenyl)methyl]piperazinyl}-3-methylbutan-1-one
CID 17249946
1-[(2-Chloro-4-fluorophenyl)methyl]-6-hydroxypiperidin-2-one
CID 144850823
1-(2-Chloro-6-fluorobenzyl)piperidine-3-carboxylic acid
CID 3918739

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid (CID 2810275) is 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
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-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 370.85 g/mol, XLogP of 3.01, 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-1-yl]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 2810275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).