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

C20H21ClF3N3O2 — CID 4202816

IUPAC2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C20H21ClF3N3O2/c1-14-2-4-15(5-3-14)19(28)29-11-10-26-6-8-27(9-7-26)18-17(21)12-16(13-25-18)20(22,23)24/h2-5,12-13H,6-11H2,1H3
InChIKeyHCICSJPZYYRNMG-UHFFFAOYSA-N
MW427.85 g/mol
LogP4.04
Rot. Bonds5

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

2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-methylbenzoate (PubChem CID 4202816) has the molecular formula C20H21ClF3N3O2 and a molecular weight of 427.85 g/mol. Its IUPAC name is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-methylbenzoate.

Molecular Properties

Compound Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-methylbenzoate
PubChem CID4202816
Molecular FormulaC20H21ClF3N3O2
Molecular Weight427.85 g/mol
Exact Mass427.13
IUPAC Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C20H21ClF3N3O2/c1-14-2-4-15(5-3-14)19(28)29-11-10-26-6-8-27(9-7-26)18-17(21)12-16(13-25-18)20(22,23)24/h2-5,12-13H,6-11H2,1H3
InChIKeyHCICSJPZYYRNMG-UHFFFAOYSA-N
XLogP4.04
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-methylbenzoate?
The IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-methylbenzoate (CID 4202816) is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-methylbenzoate.
What is the SMILES notation for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-methylbenzoate?
The canonical SMILES for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-methylbenzoate is Cc1ccc(C(=O)OCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1.
What is the InChIKey of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-methylbenzoate?
The InChIKey is HCICSJPZYYRNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O2/c1-14-2-4-15(5-3-14)19(28)29-11-10-26-6-8-27(9-7-26)18-17(21)12-16(13-25-18)20(22,23)24/h2-5,12-13H,6-11H2,1H3.
What are the key properties of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-methylbenzoate?
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-methylbenzoate has a molecular weight of 427.85 g/mol, XLogP of 4.04, 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-methylbenzoate is sourced from PubChem (CID 4202816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).