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

C19H20Cl2N4O3 — CID 24751851

IUPACethyl 5-chloro-6-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)c(Cl)c1
InChIInChI=1S/C19H20Cl2N4O3/c1-2-28-18(26)13-11-16(21)17(22-12-13)24-7-9-25(10-8-24)19(27)23-15-5-3-14(20)4-6-15/h3-6,11-12H,2,7-10H2,1H3,(H,23,27)
InChIKeyBWKZOUXQRHLVNL-UHFFFAOYSA-N
MW423.30 g/mol
LogP3.92
Rot. Bonds4

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

ethyl 5-chloro-6-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 24751851) has the molecular formula C19H20Cl2N4O3 and a molecular weight of 423.30 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID24751851
Molecular FormulaC19H20Cl2N4O3
Molecular Weight423.30 g/mol
Exact Mass422.09
IUPAC Nameethyl 5-chloro-6-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)c(Cl)c1
InChIInChI=1S/C19H20Cl2N4O3/c1-2-28-18(26)13-11-16(21)17(22-12-13)24-7-9-25(10-8-24)19(27)23-15-5-3-14(20)4-6-15/h3-6,11-12H,2,7-10H2,1H3,(H,23,27)
InChIKeyBWKZOUXQRHLVNL-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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Related Compounds

CID 1432578
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CID 1483244
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CID 3609289
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CID 2746550
CID 2746550
CID 11503687
CID 11503687
CID 11532836
CID 11532836
CID 11561528
CID 11561528
CID 11656053
CID 11656053
CID 11684524
CID 11684524
CID 11691323
CID 11691323
CID 23642329
CID 23642329

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 24751851) is ethyl 5-chloro-6-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is BWKZOUXQRHLVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O3/c1-2-28-18(26)13-11-16(21)17(22-12-13)24-7-9-25(10-8-24)19(27)23-15-5-3-14(20)4-6-15/h3-6,11-12H,2,7-10H2,1H3,(H,23,27).
What are the key properties of ethyl 5-chloro-6-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[(4-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-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 24751851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).