2-methyl-2-[[4-[2-methyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]piperidin-1-yl]phenoxy]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

C28H27F3N4O5 — CID 11432901

IUPAC2-methyl-2-[[4-[2-methyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]piperidin-1-yl]phenoxy]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
SMILESCC1CC(c2cc3cc(C(F)(F)F)ccc3o2)CCN1c1ccc(OCC2(C)Cn3cc([N+](=O)[O-])nc3O2)cc1
InChIInChI=1S/C28H27F3N4O5/c1-17-11-18(24-13-19-12-20(28(29,30)31)3-8-23(19)39-24)9-10-34(17)21-4-6-22(7-5-21)38-16-27(2)15-33-14-25(35(36)37)32-26(33)40-27/h3-8,12-14,17-18H,9-11,15-16H2,1-2H3
InChIKeyMKUHEXXJORNKLN-UHFFFAOYSA-N
MW556.54 g/mol
LogP6.56
Rot. Bonds6

About 2-methyl-2-[[4-[2-methyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]piperidin-1-yl]phenoxy]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

2-methyl-2-[[4-[2-methyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]piperidin-1-yl]phenoxy]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 11432901) has the molecular formula C28H27F3N4O5 and a molecular weight of 556.54 g/mol. Its IUPAC name is 2-methyl-2-[[4-[2-methyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]piperidin-1-yl]phenoxy]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name2-methyl-2-[[4-[2-methyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]piperidin-1-yl]phenoxy]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
PubChem CID11432901
Molecular FormulaC28H27F3N4O5
Molecular Weight556.54 g/mol
Exact Mass556.19
IUPAC Name2-methyl-2-[[4-[2-methyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]piperidin-1-yl]phenoxy]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
SMILESCC1CC(c2cc3cc(C(F)(F)F)ccc3o2)CCN1c1ccc(OCC2(C)Cn3cc([N+](=O)[O-])nc3O2)cc1
InChIInChI=1S/C28H27F3N4O5/c1-17-11-18(24-13-19-12-20(28(29,30)31)3-8-23(19)39-24)9-10-34(17)21-4-6-22(7-5-21)38-16-27(2)15-33-14-25(35(36)37)32-26(33)40-27/h3-8,12-14,17-18H,9-11,15-16H2,1-2H3
InChIKeyMKUHEXXJORNKLN-UHFFFAOYSA-N
XLogP6.56
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.54
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[2-methyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]piperidin-1-yl]phenoxy]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The IUPAC name of 2-methyl-2-[[4-[2-methyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]piperidin-1-yl]phenoxy]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (CID 11432901) is 2-methyl-2-[[4-[2-methyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]piperidin-1-yl]phenoxy]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for 2-methyl-2-[[4-[2-methyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]piperidin-1-yl]phenoxy]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for 2-methyl-2-[[4-[2-methyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]piperidin-1-yl]phenoxy]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is CC1CC(c2cc3cc(C(F)(F)F)ccc3o2)CCN1c1ccc(OCC2(C)Cn3cc([N+](=O)[O-])nc3O2)cc1.
What is the InChIKey of 2-methyl-2-[[4-[2-methyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]piperidin-1-yl]phenoxy]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The InChIKey is MKUHEXXJORNKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O5/c1-17-11-18(24-13-19-12-20(28(29,30)31)3-8-23(19)39-24)9-10-34(17)21-4-6-22(7-5-21)38-16-27(2)15-33-14-25(35(36)37)32-26(33)40-27/h3-8,12-14,17-18H,9-11,15-16H2,1-2H3.
What are the key properties of 2-methyl-2-[[4-[2-methyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]piperidin-1-yl]phenoxy]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
2-methyl-2-[[4-[2-methyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]piperidin-1-yl]phenoxy]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 556.54 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[2-methyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]piperidin-1-yl]phenoxy]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 11432901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).