ethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate

C20H21Cl3N4O3 — CID 24751576

IUPACethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(Cl)c(Cl)c3)CC2)c(Cl)c1
InChIInChI=1S/C20H21Cl3N4O3/c1-2-30-19(28)14-10-17(23)18(24-12-14)26-5-7-27(8-6-26)20(29)25-11-13-3-4-15(21)16(22)9-13/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,25,29)
InChIKeyWJWSVTLNFPXFSK-UHFFFAOYSA-N
MW471.77 g/mol
LogP4.25
Rot. Bonds5

About ethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 24751576) has the molecular formula C20H21Cl3N4O3 and a molecular weight of 471.77 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID24751576
Molecular FormulaC20H21Cl3N4O3
Molecular Weight471.77 g/mol
Exact Mass470.07
IUPAC Nameethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(Cl)c(Cl)c3)CC2)c(Cl)c1
InChIInChI=1S/C20H21Cl3N4O3/c1-2-30-19(28)14-10-17(23)18(24-12-14)26-5-7-27(8-6-26)20(29)25-11-13-3-4-15(21)16(22)9-13/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,25,29)
InChIKeyWJWSVTLNFPXFSK-UHFFFAOYSA-N
XLogP4.25
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.77
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 24751576) is ethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(Cl)c(Cl)c3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is WJWSVTLNFPXFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl3N4O3/c1-2-30-19(28)14-10-17(23)18(24-12-14)26-5-7-27(8-6-26)20(29)25-11-13-3-4-15(21)16(22)9-13/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,25,29).
What are the key properties of ethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 471.77 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 24751576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).