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

C20H22ClFN4O3 — CID 54583975

IUPACethyl 5-chloro-6-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NCc3cccc(F)c3)CC2)c(Cl)c1
InChIInChI=1S/C20H22ClFN4O3/c1-2-29-19(27)15-11-17(21)18(23-13-15)25-6-8-26(9-7-25)20(28)24-12-14-4-3-5-16(22)10-14/h3-5,10-11,13H,2,6-9,12H2,1H3,(H,24,28)
InChIKeyZMKXSPFDISWCGF-UHFFFAOYSA-N
MW420.87 g/mol
LogP3.08
Rot. Bonds5

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

ethyl 5-chloro-6-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 54583975) has the molecular formula C20H22ClFN4O3 and a molecular weight of 420.87 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID54583975
Molecular FormulaC20H22ClFN4O3
Molecular Weight420.87 g/mol
Exact Mass420.14
IUPAC Nameethyl 5-chloro-6-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NCc3cccc(F)c3)CC2)c(Cl)c1
InChIInChI=1S/C20H22ClFN4O3/c1-2-29-19(27)15-11-17(21)18(23-13-15)25-6-8-26(9-7-25)20(28)24-12-14-4-3-5-16(22)10-14/h3-5,10-11,13H,2,6-9,12H2,1H3,(H,24,28)
InChIKeyZMKXSPFDISWCGF-UHFFFAOYSA-N
XLogP3.08
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 53.08
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-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 54583975) is ethyl 5-chloro-6-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)NCc3cccc(F)c3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is ZMKXSPFDISWCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O3/c1-2-29-19(27)15-11-17(21)18(23-13-15)25-6-8-26(9-7-25)20(28)24-12-14-4-3-5-16(22)10-14/h3-5,10-11,13H,2,6-9,12H2,1H3,(H,24,28).
What are the key properties of ethyl 5-chloro-6-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 420.87 g/mol, XLogP of 3.08, 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-fluorophenyl)methylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 54583975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).