methyl 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoate

C24H22Cl2N4O3 — CID 166034032

IUPACmethyl 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(c3ncc(Cl)cc3N)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C24H22Cl2N4O3/c1-33-24(32)17-4-2-16(3-5-17)23(31)29-10-11-30(22-20(27)12-19(26)13-28-22)21(14-29)15-6-8-18(25)9-7-15/h2-9,12-13,21H,10-11,14,27H2,1H3
InChIKeyVNEJFSBORTZJLB-UHFFFAOYSA-N
MW485.37 g/mol
LogP4.46
Rot. Bonds4

About methyl 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoate

methyl 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoate (PubChem CID 166034032) has the molecular formula C24H22Cl2N4O3 and a molecular weight of 485.37 g/mol. Its IUPAC name is methyl 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoate
PubChem CID166034032
Molecular FormulaC24H22Cl2N4O3
Molecular Weight485.37 g/mol
Exact Mass484.11
IUPAC Namemethyl 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(c3ncc(Cl)cc3N)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C24H22Cl2N4O3/c1-33-24(32)17-4-2-16(3-5-17)23(31)29-10-11-30(22-20(27)12-19(26)13-28-22)21(14-29)15-6-8-18(25)9-7-15/h2-9,12-13,21H,10-11,14,27H2,1H3
InChIKeyVNEJFSBORTZJLB-UHFFFAOYSA-N
XLogP4.46
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[4-(3-amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoate
CID 166034015
methyl 4-[(3-amino-5-chloro-2-pyridinyl)oxy]benzoate
CID 59849870
methyl 4-[3-(3-methoxypyrazin-2-yl)oxypyrrolidine-1-carbonyl]benzoate
CID 90636853
methyl 5-chloro-2-[(2S)-2-phenylpyrrolidin-1-yl]pyridine-3-carboxylate
CID 129391696
4-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 166034022
3-[4-(2-amino-4-chlorophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid
CID 166034025
methyl 4-[3-[(2-carbamoyl-4-pyridinyl)oxy]piperidine-1-carbonyl]benzoate
CID 122256644
methyl 4-[3-(4-chlorophenyl)sulfonylazetidine-1-carbonyl]benzoate
CID 71809474
methyl 4-[3-(3,4-difluoroanilino)piperidine-1-carbonyl]benzoate
CID 24793090
methyl 4-(3-methoxyazetidine-1-carbonyl)benzoate
CID 91755368
lithium;3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid;ethyl 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoate;hydroxide
CID 167667807
methyl 4-(3-pyrimidin-2-yloxypiperidine-1-carbonyl)benzoate
CID 122160936

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoate (CID 166034032) is methyl 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCN(c3ncc(Cl)cc3N)C(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of methyl 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoate?
The InChIKey is VNEJFSBORTZJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O3/c1-33-24(32)17-4-2-16(3-5-17)23(31)29-10-11-30(22-20(27)12-19(26)13-28-22)21(14-29)15-6-8-18(25)9-7-15/h2-9,12-13,21H,10-11,14,27H2,1H3.
What are the key properties of methyl 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoate?
methyl 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoate has a molecular weight of 485.37 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoate is sourced from PubChem (CID 166034032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).