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

C29H33F3N6O5 — CID 67274918

IUPAC2-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
SMILESCC1(COc2ccc(N3CCC(N4CCN(c5ccc(OC(F)(F)F)cc5)CC4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C29H33F3N6O5/c1-28(19-37-18-26(38(39)40)33-27(37)43-28)20-41-24-6-2-21(3-7-24)34-12-10-23(11-13-34)36-16-14-35(15-17-36)22-4-8-25(9-5-22)42-29(30,31)32/h2-9,18,23H,10-17,19-20H2,1H3
InChIKeyBCAOZEBCSLDATN-UHFFFAOYSA-N
MW602.61 g/mol
LogP4.71
Rot. Bonds8

About 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

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 (PubChem CID 67274918) has the molecular formula C29H33F3N6O5 and a molecular weight of 602.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID67274918
Molecular FormulaC29H33F3N6O5
Molecular Weight602.61 g/mol
Exact Mass602.25
IUPAC Name2-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
SMILESCC1(COc2ccc(N3CCC(N4CCN(c5ccc(OC(F)(F)F)cc5)CC4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C29H33F3N6O5/c1-28(19-37-18-26(38(39)40)33-27(37)43-28)20-41-24-6-2-21(3-7-24)34-12-10-23(11-13-34)36-16-14-35(15-17-36)22-4-8-25(9-5-22)42-29(30,31)32/h2-9,18,23H,10-17,19-20H2,1H3
InChIKeyBCAOZEBCSLDATN-UHFFFAOYSA-N
XLogP4.71
TPSA98.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.61
LogP ≤ 54.71
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(COc2ccc(N3CCC(N4CCN(c5ccc(OC(F)(F)F)cc5)CC4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of 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?
The InChIKey is BCAOZEBCSLDATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O5/c1-28(19-37-18-26(38(39)40)33-27(37)43-28)20-41-24-6-2-21(3-7-24)34-12-10-23(11-13-34)36-16-14-35(15-17-36)22-4-8-25(9-5-22)42-29(30,31)32/h2-9,18,23H,10-17,19-20H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 602.61 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67274918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).