ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(4-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate

C62H72Cl3FN12O9 — CID 87608238

IUPACethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(4-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(C)cc3)CC2)c(Cl)c1.CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(F)cc3)CC2)c(Cl)c1.CCOC(=O)c1cnc(N2CCN(C(=O)NCc3cccc(C)c3)CC2)c(Cl)c1
InChIInChI=1S/2C21H25ClN4O3.C20H22ClFN4O3/c1-3-29-20(27)17-12-18(22)19(23-14-17)25-8-10-26(11-9-25)21(28)24-13-16-6-4-15(2)5-7-16;1-3-29-20(27)17-12-18(22)19(23-14-17)25-7-9-26(10-8-25)21(28)24-13-16-6-4-5-15(2)11-16;1-2-29-19(27)15-11-17(21)18(23-13-15)25-7-9-26(10-8-25)20(28)24-12-14-3-5-16(22)6-4-14/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,24,28);4-6,11-12,14H,3,7-10,13H2,1-2H3,(H,24,28);3-6,11,13H,2,7-10,12H2,1H3,(H,24,28)
InChIKeyUXZKZXJXGPUJLJ-UHFFFAOYSA-N
MW1254.69 g/mol
LogP9.59
Rot. Bonds15

About ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(4-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(4-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 87608238) has the molecular formula C62H72Cl3FN12O9 and a molecular weight of 1254.69 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(4-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(4-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID87608238
Molecular FormulaC62H72Cl3FN12O9
Molecular Weight1254.69 g/mol
Exact Mass1252.46
IUPAC Nameethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(4-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(C)cc3)CC2)c(Cl)c1.CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(F)cc3)CC2)c(Cl)c1.CCOC(=O)c1cnc(N2CCN(C(=O)NCc3cccc(C)c3)CC2)c(Cl)c1
InChIInChI=1S/2C21H25ClN4O3.C20H22ClFN4O3/c1-3-29-20(27)17-12-18(22)19(23-14-17)25-8-10-26(11-9-25)21(28)24-13-16-6-4-15(2)5-7-16;1-3-29-20(27)17-12-18(22)19(23-14-17)25-7-9-26(10-8-25)21(28)24-13-16-6-4-5-15(2)11-16;1-2-29-19(27)15-11-17(21)18(23-13-15)25-7-9-26(10-8-25)20(28)24-12-14-3-5-16(22)6-4-14/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,24,28);4-6,11-12,14H,3,7-10,13H2,1-2H3,(H,24,28);3-6,11,13H,2,7-10,12H2,1H3,(H,24,28)
InChIKeyUXZKZXJXGPUJLJ-UHFFFAOYSA-N
XLogP9.59
TPSA224.31 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001254.69
LogP ≤ 59.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(4-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(4-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(4-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 87608238) is ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(4-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(4-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(4-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(C)cc3)CC2)c(Cl)c1.CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(F)cc3)CC2)c(Cl)c1.CCOC(=O)c1cnc(N2CCN(C(=O)NCc3cccc(C)c3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(4-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is UXZKZXJXGPUJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H25ClN4O3.C20H22ClFN4O3/c1-3-29-20(27)17-12-18(22)19(23-14-17)25-8-10-26(11-9-25)21(28)24-13-16-6-4-15(2)5-7-16;1-3-29-20(27)17-12-18(22)19(23-14-17)25-7-9-26(10-8-25)21(28)24-13-16-6-4-5-15(2)11-16;1-2-29-19(27)15-11-17(21)18(23-13-15)25-7-9-26(10-8-25)20(28)24-12-14-3-5-16(22)6-4-14/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,24,28);4-6,11-12,14H,3,7-10,13H2,1-2H3,(H,24,28);3-6,11,13H,2,7-10,12H2,1H3,(H,24,28).
What are the key properties of ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(4-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(4-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 1254.69 g/mol, XLogP of 9.59, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(3-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(4-methylphenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 87608238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).