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

C31H35Br2Cl2F3N6O5 — CID 157063102

About 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

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 (PubChem CID 157063102) has the molecular formula C31H35Br2Cl2F3N6O5 and a molecular weight of 859.37 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157063102
• Molecular Formula: C31H35Br2Cl2F3N6O5
• Molecular Weight: 859.37 g/mol
• Exact Mass: 856.04
• IUPAC Name: 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
• SMILES: CC1CNCCN1c1nc2c(C(F)(F)F)c(Cl)cc(Br)c2o1.COc1c(Cl)cc(Br)c2oc(N3CCN(C(=O)OC(C)(C)C)CC3C)nc12
• InChI: InChI=1S/C18H23BrClN3O4.C13H12BrClF3N3O/c1-10-9-22(17(24)27-18(2,3)4)6-7-23(10)16-21-13-14(26-16)11(19)8-12(20)15(13)25-5;1-6-5-19-2-3-21(6)12-20-10-9(13(16,17)18)8(15)4-7(14)11(10)22-12/h8,10H,6-7,9H2,1-5H3;4,6,19H,2-3,5H2,1H3
• InChIKey: ABOACTSDYQBWID-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 109.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.37
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1CNCCN1c1nc2c(C(F)(F)F)c(Cl)cc(Br)c2o1.COc1c(Cl)cc(Br)c2oc(N3CCN(C(=O)OC(C)(C)C)CC3C)nc12.

What is the InChIKey of 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?

The InChIKey is ABOACTSDYQBWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrClN3O4.C13H12BrClF3N3O/c1-10-9-22(17(24)27-18(2,3)4)6-7-23(10)16-21-13-14(26-16)11(19)8-12(20)15(13)25-5;1-6-5-19-2-3-21(6)12-20-10-9(13(16,17)18)8(15)4-7(14)11(10)22-12/h8,10H,6-7,9H2,1-5H3;4,6,19H,2-3,5H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 859.37 g/mol, XLogP of 8.76, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157063102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).