ethyl 5-chloro-6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate

C19H20Cl2N4O3 — CID 54580995

IUPACethyl 5-chloro-6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)c(Cl)c1
InChIInChI=1S/C19H20Cl2N4O3/c1-2-28-18(26)13-11-15(21)17(22-12-13)24-7-9-25(10-8-24)19(27)23-16-6-4-3-5-14(16)20/h3-6,11-12H,2,7-10H2,1H3,(H,23,27)
InChIKeyQRUMBMRKNGCWGY-UHFFFAOYSA-N
MW423.30 g/mol
LogP3.92
Rot. Bonds4

About ethyl 5-chloro-6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 5-chloro-6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 54580995) has the molecular formula C19H20Cl2N4O3 and a molecular weight of 423.30 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID54580995
Molecular FormulaC19H20Cl2N4O3
Molecular Weight423.30 g/mol
Exact Mass422.09
IUPAC Nameethyl 5-chloro-6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)c(Cl)c1
InChIInChI=1S/C19H20Cl2N4O3/c1-2-28-18(26)13-11-15(21)17(22-12-13)24-7-9-25(10-8-24)19(27)23-16-6-4-3-5-14(16)20/h3-6,11-12H,2,7-10H2,1H3,(H,23,27)
InChIKeyQRUMBMRKNGCWGY-UHFFFAOYSA-N
XLogP3.92
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 53.92
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-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 54580995) is ethyl 5-chloro-6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is QRUMBMRKNGCWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O3/c1-2-28-18(26)13-11-15(21)17(22-12-13)24-7-9-25(10-8-24)19(27)23-16-6-4-3-5-14(16)20/h3-6,11-12H,2,7-10H2,1H3,(H,23,27).
What are the key properties of ethyl 5-chloro-6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 423.30 g/mol, XLogP of 3.92, 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-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 54580995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).