tert-butyl 4-[2-methyl-5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate

C22H26F3N3O2 — CID 58286986

IUPACtert-butyl 4-[2-methyl-5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate
SMILESCc1nc(C(F)(F)F)c(-c2ccccc2)cc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H26F3N3O2/c1-15-18(27-10-12-28(13-11-27)20(29)30-21(2,3)4)14-17(16-8-6-5-7-9-16)19(26-15)22(23,24)25/h5-9,14H,10-13H2,1-4H3
InChIKeyFPOVYZIUGDVTRD-UHFFFAOYSA-N
MW421.46 g/mol
LogP5.13
Rot. Bonds2

About tert-butyl 4-[2-methyl-5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[2-methyl-5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 58286986) has the molecular formula C22H26F3N3O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is tert-butyl 4-[2-methyl-5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-methyl-5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate
PubChem CID58286986
Molecular FormulaC22H26F3N3O2
Molecular Weight421.46 g/mol
Exact Mass421.20
IUPAC Nametert-butyl 4-[2-methyl-5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate
SMILESCc1nc(C(F)(F)F)c(-c2ccccc2)cc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H26F3N3O2/c1-15-18(27-10-12-28(13-11-27)20(29)30-21(2,3)4)14-17(16-8-6-5-7-9-16)19(26-15)22(23,24)25/h5-9,14H,10-13H2,1-4H3
InChIKeyFPOVYZIUGDVTRD-UHFFFAOYSA-N
XLogP5.13
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methyl-5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-methyl-5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate (CID 58286986) is tert-butyl 4-[2-methyl-5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-methyl-5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-methyl-5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate is Cc1nc(C(F)(F)F)c(-c2ccccc2)cc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-methyl-5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is FPOVYZIUGDVTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O2/c1-15-18(27-10-12-28(13-11-27)20(29)30-21(2,3)4)14-17(16-8-6-5-7-9-16)19(26-15)22(23,24)25/h5-9,14H,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-[2-methyl-5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[2-methyl-5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 421.46 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-methyl-5-phenyl-6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58286986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).