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

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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).