ethyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate

C19H21ClFN3O2 — CID 56665863

IUPACethyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C19H21ClFN3O2/c1-2-26-19(25)24-10-8-23(9-11-24)18(14-4-3-7-22-13-14)16-6-5-15(20)12-17(16)21/h3-7,12-13,18H,2,8-11H2,1H3
InChIKeyJWZYHPVOOKELNC-UHFFFAOYSA-N
MW377.85 g/mol
LogP3.74
Rot. Bonds4

About ethyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate

ethyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate (PubChem CID 56665863) has the molecular formula C19H21ClFN3O2 and a molecular weight of 377.85 g/mol. Its IUPAC name is ethyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
PubChem CID56665863
Molecular FormulaC19H21ClFN3O2
Molecular Weight377.85 g/mol
Exact Mass377.13
IUPAC Nameethyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C19H21ClFN3O2/c1-2-26-19(25)24-10-8-23(9-11-24)18(14-4-3-7-22-13-14)16-6-5-15(20)12-17(16)21/h3-7,12-13,18H,2,8-11H2,1H3
InChIKeyJWZYHPVOOKELNC-UHFFFAOYSA-N
XLogP3.74
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-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 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate (CID 56665863) is ethyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of ethyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
The InChIKey is JWZYHPVOOKELNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O2/c1-2-26-19(25)24-10-8-23(9-11-24)18(14-4-3-7-22-13-14)16-6-5-15(20)12-17(16)21/h3-7,12-13,18H,2,8-11H2,1H3.
What are the key properties of ethyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
ethyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate has a molecular weight of 377.85 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate is sourced from PubChem (CID 56665863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).