7-[[3-chloro-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

C25H24ClF3N4O6 — CID 70874848

IUPAC7-[[3-chloro-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC(COc1ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)c(Cl)c1)CC2
InChIInChI=1S/C25H24ClF3N4O6/c26-21-13-19(36-15-20-9-12-32-14-23(33(34)35)30-24(32)38-20)5-6-22(21)31-10-7-17(8-11-31)37-16-1-3-18(4-2-16)39-25(27,28)29/h1-6,13-14,17,20H,7-12,15H2
InChIKeyVZVBZEVDEJPIRP-UHFFFAOYSA-N
MW568.94 g/mol
LogP5.62
Rot. Bonds8

About 7-[[3-chloro-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

7-[[3-chloro-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 70874848) has the molecular formula C25H24ClF3N4O6 and a molecular weight of 568.94 g/mol. Its IUPAC name is 7-[[3-chloro-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name7-[[3-chloro-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID70874848
Molecular FormulaC25H24ClF3N4O6
Molecular Weight568.94 g/mol
Exact Mass568.13
IUPAC Name7-[[3-chloro-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC(COc1ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)c(Cl)c1)CC2
InChIInChI=1S/C25H24ClF3N4O6/c26-21-13-19(36-15-20-9-12-32-14-23(33(34)35)30-24(32)38-20)5-6-22(21)31-10-7-17(8-11-31)37-16-1-3-18(4-2-16)39-25(27,28)29/h1-6,13-14,17,20H,7-12,15H2
InChIKeyVZVBZEVDEJPIRP-UHFFFAOYSA-N
XLogP5.62
TPSA101.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.94
LogP ≤ 55.62
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 7-[[3-chloro-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of 7-[[3-chloro-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 70874848) is 7-[[3-chloro-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for 7-[[3-chloro-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for 7-[[3-chloro-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is O=[N+]([O-])c1cn2c(n1)OC(COc1ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)c(Cl)c1)CC2.
What is the InChIKey of 7-[[3-chloro-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is VZVBZEVDEJPIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O6/c26-21-13-19(36-15-20-9-12-32-14-23(33(34)35)30-24(32)38-20)5-6-22(21)31-10-7-17(8-11-31)37-16-1-3-18(4-2-16)39-25(27,28)29/h1-6,13-14,17,20H,7-12,15H2.
What are the key properties of 7-[[3-chloro-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
7-[[3-chloro-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 568.94 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-chloro-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 70874848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).