2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-chlorobenzoate

C19H18Cl2F3N3O2 — CID 4272025

IUPAC2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-chlorobenzoate
SMILESO=C(OCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H18Cl2F3N3O2/c20-15-3-1-13(2-4-15)18(28)29-10-9-26-5-7-27(8-6-26)17-16(21)11-14(12-25-17)19(22,23)24/h1-4,11-12H,5-10H2
InChIKeyIRJZPIPAOZMAHP-UHFFFAOYSA-N
MW448.27 g/mol
LogP4.39
Rot. Bonds5

About 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-chlorobenzoate

2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-chlorobenzoate (PubChem CID 4272025) has the molecular formula C19H18Cl2F3N3O2 and a molecular weight of 448.27 g/mol. Its IUPAC name is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-chlorobenzoate.

Molecular Properties

Compound Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-chlorobenzoate
PubChem CID4272025
Molecular FormulaC19H18Cl2F3N3O2
Molecular Weight448.27 g/mol
Exact Mass447.07
IUPAC Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-chlorobenzoate
SMILESO=C(OCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H18Cl2F3N3O2/c20-15-3-1-13(2-4-15)18(28)29-10-9-26-5-7-27(8-6-26)17-16(21)11-14(12-25-17)19(22,23)24/h1-4,11-12H,5-10H2
InChIKeyIRJZPIPAOZMAHP-UHFFFAOYSA-N
XLogP4.39
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.27
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-chlorobenzoate 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 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-chlorobenzoate?
The IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-chlorobenzoate (CID 4272025) is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-chlorobenzoate.
What is the SMILES notation for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-chlorobenzoate?
The canonical SMILES for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-chlorobenzoate is O=C(OCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-chlorobenzoate?
The InChIKey is IRJZPIPAOZMAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F3N3O2/c20-15-3-1-13(2-4-15)18(28)29-10-9-26-5-7-27(8-6-26)17-16(21)11-14(12-25-17)19(22,23)24/h1-4,11-12H,5-10H2.
What are the key properties of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-chlorobenzoate?
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-chlorobenzoate has a molecular weight of 448.27 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-chlorobenzoate is sourced from PubChem (CID 4272025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).