tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate

C20H22F3N3O4 — CID 84558132

IUPACtert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2coc(-c3ccc(C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C20H22F3N3O4/c1-19(2,3)30-18(28)26-10-8-25(9-11-26)17(27)15-12-29-16(24-15)13-4-6-14(7-5-13)20(21,22)23/h4-7,12H,8-11H2,1-3H3
InChIKeyZFVABXZKFAJZKT-UHFFFAOYSA-N
MW425.41 g/mol
LogP4.05
Rot. Bonds2

About tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 84558132) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID84558132
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Nametert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2coc(-c3ccc(C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C20H22F3N3O4/c1-19(2,3)30-18(28)26-10-8-25(9-11-26)17(27)15-12-29-16(24-15)13-4-6-14(7-5-13)20(21,22)23/h4-7,12H,8-11H2,1-3H3
InChIKeyZFVABXZKFAJZKT-UHFFFAOYSA-N
XLogP4.05
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate (CID 84558132) is tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2coc(-c3ccc(C(F)(F)F)cc3)n2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is ZFVABXZKFAJZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c1-19(2,3)30-18(28)26-10-8-25(9-11-26)17(27)15-12-29-16(24-15)13-4-6-14(7-5-13)20(21,22)23/h4-7,12H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 425.41 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 84558132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).