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

C27H26F3N5O5 — CID 5278881

IUPAC(2R)-2-methyl-6-nitro-2-[[4-[4-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@]1(COc2ccc(N3CCN(Cc4cc5ccc(C(F)(F)F)cc5o4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C27H26F3N5O5/c1-26(16-34-15-24(35(36)37)31-25(34)40-26)17-38-21-6-4-20(5-7-21)33-10-8-32(9-11-33)14-22-12-18-2-3-19(27(28,29)30)13-23(18)39-22/h2-7,12-13,15H,8-11,14,16-17H2,1H3/t26-/m1/s1
InChIKeyAPKQEPAFKGQSNK-AREMUKBSSA-N
MW557.53 g/mol
LogP5.11
Rot. Bonds7

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

(2R)-2-methyl-6-nitro-2-[[4-[4-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 5278881) has the molecular formula C27H26F3N5O5 and a molecular weight of 557.53 g/mol. Its IUPAC name is (2R)-2-methyl-6-nitro-2-[[4-[4-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name(2R)-2-methyl-6-nitro-2-[[4-[4-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
PubChem CID5278881
Molecular FormulaC27H26F3N5O5
Molecular Weight557.53 g/mol
Exact Mass557.19
IUPAC Name(2R)-2-methyl-6-nitro-2-[[4-[4-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@]1(COc2ccc(N3CCN(Cc4cc5ccc(C(F)(F)F)cc5o4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C27H26F3N5O5/c1-26(16-34-15-24(35(36)37)31-25(34)40-26)17-38-21-6-4-20(5-7-21)33-10-8-32(9-11-33)14-22-12-18-2-3-19(27(28,29)30)13-23(18)39-22/h2-7,12-13,15H,8-11,14,16-17H2,1H3/t26-/m1/s1
InChIKeyAPKQEPAFKGQSNK-AREMUKBSSA-N
XLogP5.11
TPSA99.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.53
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 (2R)-2-methyl-6-nitro-2-[[4-[4-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
The IUPAC name of (2R)-2-methyl-6-nitro-2-[[4-[4-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole (CID 5278881) is (2R)-2-methyl-6-nitro-2-[[4-[4-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for (2R)-2-methyl-6-nitro-2-[[4-[4-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for (2R)-2-methyl-6-nitro-2-[[4-[4-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole is C[C@]1(COc2ccc(N3CCN(Cc4cc5ccc(C(F)(F)F)cc5o4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of (2R)-2-methyl-6-nitro-2-[[4-[4-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
The InChIKey is APKQEPAFKGQSNK-AREMUKBSSA-N. The full InChI is InChI=1S/C27H26F3N5O5/c1-26(16-34-15-24(35(36)37)31-25(34)40-26)17-38-21-6-4-20(5-7-21)33-10-8-32(9-11-33)14-22-12-18-2-3-19(27(28,29)30)13-23(18)39-22/h2-7,12-13,15H,8-11,14,16-17H2,1H3/t26-/m1/s1.
What are the key properties of (2R)-2-methyl-6-nitro-2-[[4-[4-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
(2R)-2-methyl-6-nitro-2-[[4-[4-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 557.53 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-6-nitro-2-[[4-[4-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 5278881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).