tert-butyl 4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate

C23H24F4N4O4 — CID 121376097

IUPACtert-butyl 4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1nc2c(OC(F)(F)F)c(F)cc(-c3ccccn3)c2o1
InChIInChI=1S/C23H24F4N4O4/c1-13-12-30(21(32)35-22(2,3)4)9-10-31(13)20-29-17-18(33-20)14(16-7-5-6-8-28-16)11-15(24)19(17)34-23(25,26)27/h5-8,11,13H,9-10,12H2,1-4H3
InChIKeyUIOUCGURJZXINK-UHFFFAOYSA-N
MW496.46 g/mol
LogP5.37
Rot. Bonds3

About tert-butyl 4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 121376097) has the molecular formula C23H24F4N4O4 and a molecular weight of 496.46 g/mol. Its IUPAC name is tert-butyl 4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
PubChem CID121376097
Molecular FormulaC23H24F4N4O4
Molecular Weight496.46 g/mol
Exact Mass496.17
IUPAC Nametert-butyl 4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1nc2c(OC(F)(F)F)c(F)cc(-c3ccccn3)c2o1
InChIInChI=1S/C23H24F4N4O4/c1-13-12-30(21(32)35-22(2,3)4)9-10-31(13)20-29-17-18(33-20)14(16-7-5-6-8-28-16)11-15(24)19(17)34-23(25,26)27/h5-8,11,13H,9-10,12H2,1-4H3
InChIKeyUIOUCGURJZXINK-UHFFFAOYSA-N
XLogP5.37
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.46
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate (CID 121376097) is tert-butyl 4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1c1nc2c(OC(F)(F)F)c(F)cc(-c3ccccn3)c2o1.
What is the InChIKey of tert-butyl 4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is UIOUCGURJZXINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N4O4/c1-13-12-30(21(32)35-22(2,3)4)9-10-31(13)20-29-17-18(33-20)14(16-7-5-6-8-28-16)11-15(24)19(17)34-23(25,26)27/h5-8,11,13H,9-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 496.46 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-fluoro-7-pyridin-2-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 121376097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).