5-bromo-2-(trifluoromethyl)pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate

C30H41BrF6N6O4 — CID 158058704

IUPAC5-bromo-2-(trifluoromethyl)pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)nc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.FC(F)(F)c1ccc(Br)cn1
InChIInChI=1S/C15H20F3N3O2.C9H18N2O2.C6H3BrF3N/c1-14(2,3)23-13(22)21-8-6-20(7-9-21)11-4-5-12(19-10-11)15(16,17)18;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-4-1-2-5(11-3-4)6(8,9)10/h4-5,10H,6-9H2,1-3H3;10H,4-7H2,1-3H3;1-3H
InChIKeyFKJNLKXRWQIFCO-UHFFFAOYSA-N
MW743.59 g/mol
LogP6.85
Rot. Bonds1

About 5-bromo-2-(trifluoromethyl)pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate

5-bromo-2-(trifluoromethyl)pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 158058704) has the molecular formula C30H41BrF6N6O4 and a molecular weight of 743.59 g/mol. Its IUPAC name is 5-bromo-2-(trifluoromethyl)pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name5-bromo-2-(trifluoromethyl)pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate
PubChem CID158058704
Molecular FormulaC30H41BrF6N6O4
Molecular Weight743.59 g/mol
Exact Mass742.23
IUPAC Name5-bromo-2-(trifluoromethyl)pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)nc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.FC(F)(F)c1ccc(Br)cn1
InChIInChI=1S/C15H20F3N3O2.C9H18N2O2.C6H3BrF3N/c1-14(2,3)23-13(22)21-8-6-20(7-9-21)11-4-5-12(19-10-11)15(16,17)18;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-4-1-2-5(11-3-4)6(8,9)10/h4-5,10H,6-9H2,1-3H3;10H,4-7H2,1-3H3;1-3H
InChIKeyFKJNLKXRWQIFCO-UHFFFAOYSA-N
XLogP6.85
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.59
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(trifluoromethyl)pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of 5-bromo-2-(trifluoromethyl)pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate (CID 158058704) is 5-bromo-2-(trifluoromethyl)pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for 5-bromo-2-(trifluoromethyl)pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for 5-bromo-2-(trifluoromethyl)pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)nc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.FC(F)(F)c1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-(trifluoromethyl)pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is FKJNLKXRWQIFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2.C9H18N2O2.C6H3BrF3N/c1-14(2,3)23-13(22)21-8-6-20(7-9-21)11-4-5-12(19-10-11)15(16,17)18;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-4-1-2-5(11-3-4)6(8,9)10/h4-5,10H,6-9H2,1-3H3;10H,4-7H2,1-3H3;1-3H.
What are the key properties of 5-bromo-2-(trifluoromethyl)pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate?
5-bromo-2-(trifluoromethyl)pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 743.59 g/mol, XLogP of 6.85, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(trifluoromethyl)pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 158058704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).