1-O-benzyl 4-O-tert-butyl 2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate

C24H27F3N4O5 — CID 138584276

IUPAC1-O-benzyl 4-O-tert-butyl 2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C(C(=O)Nc2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C24H27F3N4O5/c1-23(2,3)36-21(33)30-12-13-31(22(34)35-15-16-8-5-4-6-9-16)17(14-30)20(32)29-19-11-7-10-18(28-19)24(25,26)27/h4-11,17H,12-15H2,1-3H3,(H,28,29,32)
InChIKeyYRIDRVXJSCSQHE-UHFFFAOYSA-N
MW508.50 g/mol
LogP4.30
Rot. Bonds4

About 1-O-benzyl 4-O-tert-butyl 2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate

1-O-benzyl 4-O-tert-butyl 2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate (PubChem CID 138584276) has the molecular formula C24H27F3N4O5 and a molecular weight of 508.50 g/mol. Its IUPAC name is 1-O-benzyl 4-O-tert-butyl 2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-tert-butyl 2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate
PubChem CID138584276
Molecular FormulaC24H27F3N4O5
Molecular Weight508.50 g/mol
Exact Mass508.19
IUPAC Name1-O-benzyl 4-O-tert-butyl 2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C(C(=O)Nc2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C24H27F3N4O5/c1-23(2,3)36-21(33)30-12-13-31(22(34)35-15-16-8-5-4-6-9-16)17(14-30)20(32)29-19-11-7-10-18(28-19)24(25,26)27/h4-11,17H,12-15H2,1-3H3,(H,28,29,32)
InChIKeyYRIDRVXJSCSQHE-UHFFFAOYSA-N
XLogP4.30
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-tert-butyl 2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-tert-butyl 2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate (CID 138584276) is 1-O-benzyl 4-O-tert-butyl 2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-tert-butyl 2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-tert-butyl 2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C(C(=O)Nc2cccc(C(F)(F)F)n2)C1.
What is the InChIKey of 1-O-benzyl 4-O-tert-butyl 2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate?
The InChIKey is YRIDRVXJSCSQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O5/c1-23(2,3)36-21(33)30-12-13-31(22(34)35-15-16-8-5-4-6-9-16)17(14-30)20(32)29-19-11-7-10-18(28-19)24(25,26)27/h4-11,17H,12-15H2,1-3H3,(H,28,29,32).
What are the key properties of 1-O-benzyl 4-O-tert-butyl 2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate?
1-O-benzyl 4-O-tert-butyl 2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate has a molecular weight of 508.50 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-tert-butyl 2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 138584276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).