tert-butyl (3R)-4-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate

C21H23ClF3N5O4 — CID 121331307

IUPACtert-butyl (3R)-4-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc2c(OC(F)(F)F)c(Cl)cc(-n3cccn3)c2o1
InChIInChI=1S/C21H23ClF3N5O4/c1-12-11-28(19(31)34-20(2,3)4)8-9-29(12)18-27-15-16(33-21(23,24)25)13(22)10-14(17(15)32-18)30-7-5-6-26-30/h5-7,10,12H,8-9,11H2,1-4H3/t12-/m1/s1
InChIKeyROJRZKNDNHTSBH-GFCCVEGCSA-N
MW501.89 g/mol
LogP5.01
Rot. Bonds3

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

tert-butyl (3R)-4-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 121331307) has the molecular formula C21H23ClF3N5O4 and a molecular weight of 501.89 g/mol. Its IUPAC name is tert-butyl (3R)-4-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
PubChem CID121331307
Molecular FormulaC21H23ClF3N5O4
Molecular Weight501.89 g/mol
Exact Mass501.14
IUPAC Nametert-butyl (3R)-4-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc2c(OC(F)(F)F)c(Cl)cc(-n3cccn3)c2o1
InChIInChI=1S/C21H23ClF3N5O4/c1-12-11-28(19(31)34-20(2,3)4)8-9-29(12)18-27-15-16(33-21(23,24)25)13(22)10-14(17(15)32-18)30-7-5-6-26-30/h5-7,10,12H,8-9,11H2,1-4H3/t12-/m1/s1
InChIKeyROJRZKNDNHTSBH-GFCCVEGCSA-N
XLogP5.01
TPSA85.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.89
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate (CID 121331307) is tert-butyl (3R)-4-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc2c(OC(F)(F)F)c(Cl)cc(-n3cccn3)c2o1.
What is the InChIKey of tert-butyl (3R)-4-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is ROJRZKNDNHTSBH-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H23ClF3N5O4/c1-12-11-28(19(31)34-20(2,3)4)8-9-29(12)18-27-15-16(33-21(23,24)25)13(22)10-14(17(15)32-18)30-7-5-6-26-30/h5-7,10,12H,8-9,11H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 501.89 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 121331307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).