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

C23H19F3N6O6 — CID 102503364

IUPAC(2R)-2-methyl-6-nitro-2-[[4-[4-[[4-(trifluoromethoxy)phenoxy]methyl]triazol-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@]1(COc2ccc(-n3cc(COc4ccc(OC(F)(F)F)cc4)nn3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C23H19F3N6O6/c1-22(13-30-11-20(32(33)34)27-21(30)38-22)14-36-18-4-2-16(3-5-18)31-10-15(28-29-31)12-35-17-6-8-19(9-7-17)37-23(24,25)26/h2-11H,12-14H2,1H3/t22-/m1/s1
InChIKeyJYLNXPXYFPKIFB-JOCHJYFZSA-N
MW532.44 g/mol
LogP4.08
Rot. Bonds9

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

(2R)-2-methyl-6-nitro-2-[[4-[4-[[4-(trifluoromethoxy)phenoxy]methyl]triazol-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 102503364) has the molecular formula C23H19F3N6O6 and a molecular weight of 532.44 g/mol. Its IUPAC name is (2R)-2-methyl-6-nitro-2-[[4-[4-[[4-(trifluoromethoxy)phenoxy]methyl]triazol-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name(2R)-2-methyl-6-nitro-2-[[4-[4-[[4-(trifluoromethoxy)phenoxy]methyl]triazol-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
PubChem CID102503364
Molecular FormulaC23H19F3N6O6
Molecular Weight532.44 g/mol
Exact Mass532.13
IUPAC Name(2R)-2-methyl-6-nitro-2-[[4-[4-[[4-(trifluoromethoxy)phenoxy]methyl]triazol-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@]1(COc2ccc(-n3cc(COc4ccc(OC(F)(F)F)cc4)nn3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C23H19F3N6O6/c1-22(13-30-11-20(32(33)34)27-21(30)38-22)14-36-18-4-2-16(3-5-18)31-10-15(28-29-31)12-35-17-6-8-19(9-7-17)37-23(24,25)26/h2-11H,12-14H2,1H3/t22-/m1/s1
InChIKeyJYLNXPXYFPKIFB-JOCHJYFZSA-N
XLogP4.08
TPSA128.59 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.44
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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-[[4-(trifluoromethoxy)phenoxy]methyl]triazol-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
The IUPAC name of (2R)-2-methyl-6-nitro-2-[[4-[4-[[4-(trifluoromethoxy)phenoxy]methyl]triazol-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole (CID 102503364) is (2R)-2-methyl-6-nitro-2-[[4-[4-[[4-(trifluoromethoxy)phenoxy]methyl]triazol-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-[[4-(trifluoromethoxy)phenoxy]methyl]triazol-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for (2R)-2-methyl-6-nitro-2-[[4-[4-[[4-(trifluoromethoxy)phenoxy]methyl]triazol-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole is C[C@]1(COc2ccc(-n3cc(COc4ccc(OC(F)(F)F)cc4)nn3)cc2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of (2R)-2-methyl-6-nitro-2-[[4-[4-[[4-(trifluoromethoxy)phenoxy]methyl]triazol-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
The InChIKey is JYLNXPXYFPKIFB-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H19F3N6O6/c1-22(13-30-11-20(32(33)34)27-21(30)38-22)14-36-18-4-2-16(3-5-18)31-10-15(28-29-31)12-35-17-6-8-19(9-7-17)37-23(24,25)26/h2-11H,12-14H2,1H3/t22-/m1/s1.
What are the key properties of (2R)-2-methyl-6-nitro-2-[[4-[4-[[4-(trifluoromethoxy)phenoxy]methyl]triazol-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
(2R)-2-methyl-6-nitro-2-[[4-[4-[[4-(trifluoromethoxy)phenoxy]methyl]triazol-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 532.44 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-6-nitro-2-[[4-[4-[[4-(trifluoromethoxy)phenoxy]methyl]triazol-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 102503364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).