tert-butyl 4-[6-cyano-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C22H23F3N4O2 — CID 58286970

IUPACtert-butyl 4-[6-cyano-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)c(C(F)(F)F)c(C#N)n2)CC1
InChIInChI=1S/C22H23F3N4O2/c1-21(2,3)31-20(30)29-11-9-28(10-12-29)18-13-16(15-7-5-4-6-8-15)19(22(23,24)25)17(14-26)27-18/h4-8,13H,9-12H2,1-3H3
InChIKeyBNTVLDKOHDCKFY-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.70
Rot. Bonds2

About tert-butyl 4-[6-cyano-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-cyano-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 58286970) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is tert-butyl 4-[6-cyano-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-cyano-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID58286970
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Nametert-butyl 4-[6-cyano-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)c(C(F)(F)F)c(C#N)n2)CC1
InChIInChI=1S/C22H23F3N4O2/c1-21(2,3)31-20(30)29-11-9-28(10-12-29)18-13-16(15-7-5-4-6-8-15)19(22(23,24)25)17(14-26)27-18/h4-8,13H,9-12H2,1-3H3
InChIKeyBNTVLDKOHDCKFY-UHFFFAOYSA-N
XLogP4.70
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-cyano-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-cyano-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 58286970) is tert-butyl 4-[6-cyano-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-cyano-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-cyano-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)c(C(F)(F)F)c(C#N)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-cyano-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is BNTVLDKOHDCKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c1-21(2,3)31-20(30)29-11-9-28(10-12-29)18-13-16(15-7-5-4-6-8-15)19(22(23,24)25)17(14-26)27-18/h4-8,13H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[6-cyano-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-cyano-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 432.45 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-cyano-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58286970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).