benzyl 2-[3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetate

C19H18F3N3O3 — CID 86762018

IUPACbenzyl 2-[3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetate
SMILESO=C(CN1CCN(c2ccc(C(F)(F)F)cn2)C(=O)C1)OCc1ccccc1
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)15-6-7-16(23-10-15)25-9-8-24(11-17(25)26)12-18(27)28-13-14-4-2-1-3-5-14/h1-7,10H,8-9,11-13H2
InChIKeyDHPCIVFZJWOJDR-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.49
Rot. Bonds5

About benzyl 2-[3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetate

benzyl 2-[3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetate (PubChem CID 86762018) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is benzyl 2-[3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetate
PubChem CID86762018
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Namebenzyl 2-[3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetate
SMILESO=C(CN1CCN(c2ccc(C(F)(F)F)cn2)C(=O)C1)OCc1ccccc1
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)15-6-7-16(23-10-15)25-9-8-24(11-17(25)26)12-18(27)28-13-14-4-2-1-3-5-14/h1-7,10H,8-9,11-13H2
InChIKeyDHPCIVFZJWOJDR-UHFFFAOYSA-N
XLogP2.49
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetate?
The IUPAC name of benzyl 2-[3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetate (CID 86762018) is benzyl 2-[3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetate?
The canonical SMILES for benzyl 2-[3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetate is O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)C(=O)C1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetate?
The InChIKey is DHPCIVFZJWOJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c20-19(21,22)15-6-7-16(23-10-15)25-9-8-24(11-17(25)26)12-18(27)28-13-14-4-2-1-3-5-14/h1-7,10H,8-9,11-13H2.
What are the key properties of benzyl 2-[3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetate?
benzyl 2-[3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetate has a molecular weight of 393.37 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetate is sourced from PubChem (CID 86762018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).