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

C27H26F3N5O6 — CID 5278883

IUPAC(2R)-2-methyl-6-nitro-2-[[4-[4-[[5-(trifluoromethoxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@]1(COc2ccc(N3CCN(Cc4cc5cc(OC(F)(F)F)ccc5o4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C27H26F3N5O6/c1-26(16-34-15-24(35(36)37)31-25(34)41-26)17-38-20-4-2-19(3-5-20)33-10-8-32(9-11-33)14-22-13-18-12-21(40-27(28,29)30)6-7-23(18)39-22/h2-7,12-13,15H,8-11,14,16-17H2,1H3/t26-/m1/s1
InChIKeyANIXTCARKZJKBH-AREMUKBSSA-N
MW573.53 g/mol
LogP4.99
Rot. Bonds8

About (2R)-2-methyl-6-nitro-2-[[4-[4-[[5-(trifluoromethoxy)-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-[[5-(trifluoromethoxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 5278883) has the molecular formula C27H26F3N5O6 and a molecular weight of 573.53 g/mol. Its IUPAC name is (2R)-2-methyl-6-nitro-2-[[4-[4-[[5-(trifluoromethoxy)-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-[[5-(trifluoromethoxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
PubChem CID5278883
Molecular FormulaC27H26F3N5O6
Molecular Weight573.53 g/mol
Exact Mass573.18
IUPAC Name(2R)-2-methyl-6-nitro-2-[[4-[4-[[5-(trifluoromethoxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@]1(COc2ccc(N3CCN(Cc4cc5cc(OC(F)(F)F)ccc5o4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C27H26F3N5O6/c1-26(16-34-15-24(35(36)37)31-25(34)41-26)17-38-20-4-2-19(3-5-20)33-10-8-32(9-11-33)14-22-13-18-12-21(40-27(28,29)30)6-7-23(18)39-22/h2-7,12-13,15H,8-11,14,16-17H2,1H3/t26-/m1/s1
InChIKeyANIXTCARKZJKBH-AREMUKBSSA-N
XLogP4.99
TPSA108.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.53
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Related Compounds

(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
(2R)-2-methyl-6-nitro-2-[[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 10006788
(2S)-2-methyl-6-nitro-2-[[4-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 66886953
2-methyl-6-nitro-2-[[4-[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 67274918
7-methyl-2-nitro-7-[[4-[4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine
CID 70874578
(2R)-2-[[4-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 142756664
(2R)-2-methyl-2-[(4-morpholin-4-ylphenoxy)methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 6483574
(2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 11421386
4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]-1,4-thiazinane 1-oxide
CID 6483576
(2R)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 5278835
(2S)-2-methyl-6-nitro-2-[[4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 11365299
(2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-(2,4,6-trichlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 5278873

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-6-nitro-2-[[4-[4-[[5-(trifluoromethoxy)-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-[[5-(trifluoromethoxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole (CID 5278883) is (2R)-2-methyl-6-nitro-2-[[4-[4-[[5-(trifluoromethoxy)-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-[[5-(trifluoromethoxy)-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-[[5-(trifluoromethoxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole is C[C@]1(COc2ccc(N3CCN(Cc4cc5cc(OC(F)(F)F)ccc5o4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of (2R)-2-methyl-6-nitro-2-[[4-[4-[[5-(trifluoromethoxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
The InChIKey is ANIXTCARKZJKBH-AREMUKBSSA-N. The full InChI is InChI=1S/C27H26F3N5O6/c1-26(16-34-15-24(35(36)37)31-25(34)41-26)17-38-20-4-2-19(3-5-20)33-10-8-32(9-11-33)14-22-13-18-12-21(40-27(28,29)30)6-7-23(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-[[5-(trifluoromethoxy)-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-[[5-(trifluoromethoxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 573.53 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-6-nitro-2-[[4-[4-[[5-(trifluoromethoxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 5278883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).