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

C26H29FN4O5 — CID 5278907

IUPAC(2R)-2-[[4-[4-[(2-fluoro-5-methylphenoxy)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
SMILESCc1ccc(F)c(OCC2CCN(c3ccc(OC[C@@]4(C)Cn5cc([N+](=O)[O-])nc5O4)cc3)CC2)c1
InChIInChI=1S/C26H29FN4O5/c1-18-3-8-22(27)23(13-18)34-15-19-9-11-29(12-10-19)20-4-6-21(7-5-20)35-17-26(2)16-30-14-24(31(32)33)28-25(30)36-26/h3-8,13-14,19H,9-12,15-17H2,1-2H3/t26-/m1/s1
InChIKeySQPKXPLNASYIDP-AREMUKBSSA-N
MW496.54 g/mol
LogP4.76
Rot. Bonds8

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

(2R)-2-[[4-[4-[(2-fluoro-5-methylphenoxy)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 5278907) has the molecular formula C26H29FN4O5 and a molecular weight of 496.54 g/mol. Its IUPAC name is (2R)-2-[[4-[4-[(2-fluoro-5-methylphenoxy)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name(2R)-2-[[4-[4-[(2-fluoro-5-methylphenoxy)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
PubChem CID5278907
Molecular FormulaC26H29FN4O5
Molecular Weight496.54 g/mol
Exact Mass496.21
IUPAC Name(2R)-2-[[4-[4-[(2-fluoro-5-methylphenoxy)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
SMILESCc1ccc(F)c(OCC2CCN(c3ccc(OC[C@@]4(C)Cn5cc([N+](=O)[O-])nc5O4)cc3)CC2)c1
InChIInChI=1S/C26H29FN4O5/c1-18-3-8-22(27)23(13-18)34-15-19-9-11-29(12-10-19)20-4-6-21(7-5-20)35-17-26(2)16-30-14-24(31(32)33)28-25(30)36-26/h3-8,13-14,19H,9-12,15-17H2,1-2H3/t26-/m1/s1
InChIKeySQPKXPLNASYIDP-AREMUKBSSA-N
XLogP4.76
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.76
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 (2R)-2-[[4-[4-[(2-fluoro-5-methylphenoxy)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The IUPAC name of (2R)-2-[[4-[4-[(2-fluoro-5-methylphenoxy)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (CID 5278907) is (2R)-2-[[4-[4-[(2-fluoro-5-methylphenoxy)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for (2R)-2-[[4-[4-[(2-fluoro-5-methylphenoxy)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for (2R)-2-[[4-[4-[(2-fluoro-5-methylphenoxy)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is Cc1ccc(F)c(OCC2CCN(c3ccc(OC[C@@]4(C)Cn5cc([N+](=O)[O-])nc5O4)cc3)CC2)c1.
What is the InChIKey of (2R)-2-[[4-[4-[(2-fluoro-5-methylphenoxy)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The InChIKey is SQPKXPLNASYIDP-AREMUKBSSA-N. The full InChI is InChI=1S/C26H29FN4O5/c1-18-3-8-22(27)23(13-18)34-15-19-9-11-29(12-10-19)20-4-6-21(7-5-20)35-17-26(2)16-30-14-24(31(32)33)28-25(30)36-26/h3-8,13-14,19H,9-12,15-17H2,1-2H3/t26-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-[(2-fluoro-5-methylphenoxy)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
(2R)-2-[[4-[4-[(2-fluoro-5-methylphenoxy)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 496.54 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[4-[(2-fluoro-5-methylphenoxy)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 5278907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).