tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C22H26F3N3O2 — CID 56682377

IUPACtert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIInChI=1S/C22H26F3N3O2/c1-21(2,3)30-20(29)28-13-11-27(12-14-28)19(17-5-4-10-26-15-17)16-6-8-18(9-7-16)22(23,24)25/h4-10,15,19H,11-14H2,1-3H3
InChIKeyLYLHJLMNGGLTLT-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.74
Rot. Bonds3

About tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 56682377) has the molecular formula C22H26F3N3O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID56682377
Molecular FormulaC22H26F3N3O2
Molecular Weight421.46 g/mol
Exact Mass421.20
IUPAC Nametert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIInChI=1S/C22H26F3N3O2/c1-21(2,3)30-20(29)28-13-11-27(12-14-28)19(17-5-4-10-26-15-17)16-6-8-18(9-7-16)22(23,24)25/h4-10,15,19H,11-14H2,1-3H3
InChIKeyLYLHJLMNGGLTLT-UHFFFAOYSA-N
XLogP4.74
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 56682377) is tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1.
What is the InChIKey of tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is LYLHJLMNGGLTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O2/c1-21(2,3)30-20(29)28-13-11-27(12-14-28)19(17-5-4-10-26-15-17)16-6-8-18(9-7-16)22(23,24)25/h4-10,15,19H,11-14H2,1-3H3.
What are the key properties of tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 421.46 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 56682377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).