benzyl 4-[5-acetamido-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C20H21F3N4O3 — CID 67400940

IUPACbenzyl 4-[5-acetamido-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(=O)Nc1cnc(N2CCN(C(=O)OCc3ccccc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N4O3/c1-14(28)25-16-11-17(20(21,22)23)18(24-12-16)26-7-9-27(10-8-26)19(29)30-13-15-5-3-2-4-6-15/h2-6,11-12H,7-10,13H2,1H3,(H,25,28)
InChIKeyKGIZHSGDULFYAW-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.52
Rot. Bonds4

About benzyl 4-[5-acetamido-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

benzyl 4-[5-acetamido-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67400940) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is benzyl 4-[5-acetamido-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-acetamido-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID67400940
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Namebenzyl 4-[5-acetamido-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(=O)Nc1cnc(N2CCN(C(=O)OCc3ccccc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N4O3/c1-14(28)25-16-11-17(20(21,22)23)18(24-12-16)26-7-9-27(10-8-26)19(29)30-13-15-5-3-2-4-6-15/h2-6,11-12H,7-10,13H2,1H3,(H,25,28)
InChIKeyKGIZHSGDULFYAW-UHFFFAOYSA-N
XLogP3.52
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-acetamido-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[5-acetamido-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 67400940) is benzyl 4-[5-acetamido-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-acetamido-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-acetamido-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is CC(=O)Nc1cnc(N2CCN(C(=O)OCc3ccccc3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of benzyl 4-[5-acetamido-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is KGIZHSGDULFYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-14(28)25-16-11-17(20(21,22)23)18(24-12-16)26-7-9-27(10-8-26)19(29)30-13-15-5-3-2-4-6-15/h2-6,11-12H,7-10,13H2,1H3,(H,25,28).
What are the key properties of benzyl 4-[5-acetamido-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
benzyl 4-[5-acetamido-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 422.41 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-acetamido-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67400940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).