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

C19H19Cl3N4O3 — CID 24751575

IUPACethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)c(Cl)c1
InChIInChI=1S/C19H19Cl3N4O3/c1-2-29-18(27)12-9-16(22)17(23-11-12)25-5-7-26(8-6-25)19(28)24-13-3-4-14(20)15(21)10-13/h3-4,9-11H,2,5-8H2,1H3,(H,24,28)
InChIKeyCZIONCXTNNBFFQ-UHFFFAOYSA-N
MW457.75 g/mol
LogP4.57
Rot. Bonds4

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

ethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 24751575) has the molecular formula C19H19Cl3N4O3 and a molecular weight of 457.75 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID24751575
Molecular FormulaC19H19Cl3N4O3
Molecular Weight457.75 g/mol
Exact Mass456.05
IUPAC Nameethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)c(Cl)c1
InChIInChI=1S/C19H19Cl3N4O3/c1-2-29-18(27)12-9-16(22)17(23-11-12)25-5-7-26(8-6-25)19(28)24-13-3-4-14(20)15(21)10-13/h3-4,9-11H,2,5-8H2,1H3,(H,24,28)
InChIKeyCZIONCXTNNBFFQ-UHFFFAOYSA-N
XLogP4.57
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.75
LogP ≤ 54.57
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)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 24751575) is ethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is CZIONCXTNNBFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl3N4O3/c1-2-29-18(27)12-9-16(22)17(23-11-12)25-5-7-26(8-6-25)19(28)24-13-3-4-14(20)15(21)10-13/h3-4,9-11H,2,5-8H2,1H3,(H,24,28).
What are the key properties of ethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 457.75 g/mol, XLogP of 4.57, 4 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)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 24751575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).