6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C21H26ClFN2O3 — CID 2810276

IUPAC6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)C(C(=O)O)C1
InChIInChI=1S/C21H26ClFN2O3/c1-13-10-15(16(21(27)28)11-14(13)2)20(26)25-8-6-24(7-9-25)12-17-18(22)4-3-5-19(17)23/h3-5,15-16H,6-12H2,1-2H3,(H,27,28)
InChIKeyIYHMWAPEEGFFEQ-UHFFFAOYSA-N
MW408.90 g/mol
LogP3.57
Rot. Bonds4

About 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 2810276) has the molecular formula C21H26ClFN2O3 and a molecular weight of 408.90 g/mol. Its IUPAC name is 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID2810276
Molecular FormulaC21H26ClFN2O3
Molecular Weight408.90 g/mol
Exact Mass408.16
IUPAC Name6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)C(C(=O)O)C1
InChIInChI=1S/C21H26ClFN2O3/c1-13-10-15(16(21(27)28)11-14(13)2)20(26)25-8-6-24(7-9-25)12-17-18(22)4-3-5-19(17)23/h3-5,15-16H,6-12H2,1-2H3,(H,27,28)
InChIKeyIYHMWAPEEGFFEQ-UHFFFAOYSA-N
XLogP3.57
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.90
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

6-[(2-Chloro-6-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2809840
6-[(4-Benzyl-1-piperazinyl)carbonyl]-3,4-dimethyl-3-cyclohexene-1-carboxylic acid
CID 2912153
6-{[(3-Chlorobenzyl)amino]carbonyl}-3,4-dimethyl-3-cyclohexene-1-carboxylic acid
CID 6470016
6-[(4-Cinnamyl-1-piperazinyl)carbonyl]-3,4-dimethyl-3-cyclohexene-1-carboxylic acid
CID 5763789
8-(5-Chloro-2-fluorobenzyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72845876
8-(2-Chloro-5-fluorobenzyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72855383
8-(2-Chloro-4-fluorobenzyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72865526
8-(4-Chloro-2-fluorobenzyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72865752
8-(3-Chloro-4-fluorobenzyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72892971
8-(4-Chloro-3-fluorobenzyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72905176
4-{4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-yl}-4-oxobutanoic acid
CID 133052750
2-[4-[(2-Chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]benzoic acid
CID 2796158

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 2810276) is 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)C(C(=O)O)C1.
What is the InChIKey of 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is IYHMWAPEEGFFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN2O3/c1-13-10-15(16(21(27)28)11-14(13)2)20(26)25-8-6-24(7-9-25)12-17-18(22)4-3-5-19(17)23/h3-5,15-16H,6-12H2,1-2H3,(H,27,28).
What are the key properties of 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 408.90 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2810276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).