tert-butyl 4-[7-bromo-5-chloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate

C18H20BrClF3N3O3 — CID 121331490

IUPACtert-butyl 4-[7-bromo-5-chloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1nc2cc(Cl)c(C(F)(F)F)c(Br)c2o1
InChIInChI=1S/C18H20BrClF3N3O3/c1-9-8-25(16(27)29-17(2,3)4)5-6-26(9)15-24-11-7-10(20)12(18(21,22)23)13(19)14(11)28-15/h7,9H,5-6,8H2,1-4H3
InChIKeyONCURNWIJBQNTE-UHFFFAOYSA-N
MW498.73 g/mol
LogP5.71
Rot. Bonds1

About tert-butyl 4-[7-bromo-5-chloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[7-bromo-5-chloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 121331490) has the molecular formula C18H20BrClF3N3O3 and a molecular weight of 498.73 g/mol. Its IUPAC name is tert-butyl 4-[7-bromo-5-chloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-bromo-5-chloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
PubChem CID121331490
Molecular FormulaC18H20BrClF3N3O3
Molecular Weight498.73 g/mol
Exact Mass497.03
IUPAC Nametert-butyl 4-[7-bromo-5-chloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1nc2cc(Cl)c(C(F)(F)F)c(Br)c2o1
InChIInChI=1S/C18H20BrClF3N3O3/c1-9-8-25(16(27)29-17(2,3)4)5-6-26(9)15-24-11-7-10(20)12(18(21,22)23)13(19)14(11)28-15/h7,9H,5-6,8H2,1-4H3
InChIKeyONCURNWIJBQNTE-UHFFFAOYSA-N
XLogP5.71
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.73
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[7-bromo-5-chloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331336
tert-butyl 4-(7-bromo-5-chloro-4-fluoro-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331481
tert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331266
tert-butyl (3S)-4-[5-chloro-7-(dimethylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331196
tert-butyl (3S)-4-(5-chloro-7-cyclopropyl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331134
7-bromo-5-chloro-2-(2-methylpiperazin-1-yl)-4-(trifluoromethyl)-1,3-benzoxazole;tert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 157063102
tert-butyl (3S)-4-(5-chloro-7-cyano-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331086
tert-butyl 4-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121375984
tert-butyl (3S)-4-[5-chloro-7-(1,3-thiazol-2-yloxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331168
tert-butyl 4-[5-chloro-7-(1,2-thiazol-3-yl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331299
tert-butyl 4-[5-chloro-7-(3-methoxy-2-pyridinyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331382
tert-butyl 4-[7-(5-carbamoyl-1,3-thiazol-2-yl)-5-chloro-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331276

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-bromo-5-chloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-bromo-5-chloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate (CID 121331490) is tert-butyl 4-[7-bromo-5-chloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-bromo-5-chloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-bromo-5-chloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1c1nc2cc(Cl)c(C(F)(F)F)c(Br)c2o1.
What is the InChIKey of tert-butyl 4-[7-bromo-5-chloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is ONCURNWIJBQNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClF3N3O3/c1-9-8-25(16(27)29-17(2,3)4)5-6-26(9)15-24-11-7-10(20)12(18(21,22)23)13(19)14(11)28-15/h7,9H,5-6,8H2,1-4H3.
What are the key properties of tert-butyl 4-[7-bromo-5-chloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[7-bromo-5-chloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 498.73 g/mol, XLogP of 5.71, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-bromo-5-chloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 121331490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).