tert-butyl 4-[5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate

C21H24F3N3O2 — CID 58286976

IUPACtert-butyl 4-[5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc(C(F)(F)F)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C21H24F3N3O2/c1-20(2,3)29-19(28)27-11-9-26(10-12-27)16-13-17(15-7-5-4-6-8-15)18(25-14-16)21(22,23)24/h4-8,13-14H,9-12H2,1-3H3
InChIKeyNQSFRBHDZCTBKO-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.82
Rot. Bonds2

About tert-butyl 4-[5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 58286976) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is tert-butyl 4-[5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate
PubChem CID58286976
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Nametert-butyl 4-[5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc(C(F)(F)F)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C21H24F3N3O2/c1-20(2,3)29-19(28)27-11-9-26(10-12-27)16-13-17(15-7-5-4-6-8-15)18(25-14-16)21(22,23)24/h4-8,13-14H,9-12H2,1-3H3
InChIKeyNQSFRBHDZCTBKO-UHFFFAOYSA-N
XLogP4.82
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate (CID 58286976) is tert-butyl 4-[5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnc(C(F)(F)F)c(-c3ccccc3)c2)CC1.
What is the InChIKey of tert-butyl 4-[5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is NQSFRBHDZCTBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-20(2,3)29-19(28)27-11-9-26(10-12-27)16-13-17(15-7-5-4-6-8-15)18(25-14-16)21(22,23)24/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 407.44 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58286976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).