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

C33H33F3N4O5 — CID 77141508

IUPAC2-nitro-7-[[4-[4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC(COc1ccc(N3CCC(Cc4ccc(OCc5ccc(C(F)(F)F)cc5)cc4)CC3)cc1)CC2
InChIInChI=1S/C33H33F3N4O5/c34-33(35,36)26-5-1-25(2-6-26)21-43-28-9-3-23(4-10-28)19-24-13-16-38(17-14-24)27-7-11-29(12-8-27)44-22-30-15-18-39-20-31(40(41)42)37-32(39)45-30/h1-12,20,24,30H,13-19,21-22H2
InChIKeyIYAIXCBJZYAJHO-UHFFFAOYSA-N
MW622.64 g/mol
LogP7.08
Rot. Bonds10

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

2-nitro-7-[[4-[4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 77141508) has the molecular formula C33H33F3N4O5 and a molecular weight of 622.64 g/mol. Its IUPAC name is 2-nitro-7-[[4-[4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name2-nitro-7-[[4-[4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID77141508
Molecular FormulaC33H33F3N4O5
Molecular Weight622.64 g/mol
Exact Mass622.24
IUPAC Name2-nitro-7-[[4-[4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC(COc1ccc(N3CCC(Cc4ccc(OCc5ccc(C(F)(F)F)cc5)cc4)CC3)cc1)CC2
InChIInChI=1S/C33H33F3N4O5/c34-33(35,36)26-5-1-25(2-6-26)21-43-28-9-3-23(4-10-28)19-24-13-16-38(17-14-24)27-7-11-29(12-8-27)44-22-30-15-18-39-20-31(40(41)42)37-32(39)45-30/h1-12,20,24,30H,13-19,21-22H2
InChIKeyIYAIXCBJZYAJHO-UHFFFAOYSA-N
XLogP7.08
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.64
LogP ≤ 57.08
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 2-nitro-7-[[4-[4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of 2-nitro-7-[[4-[4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 77141508) is 2-nitro-7-[[4-[4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for 2-nitro-7-[[4-[4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for 2-nitro-7-[[4-[4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is O=[N+]([O-])c1cn2c(n1)OC(COc1ccc(N3CCC(Cc4ccc(OCc5ccc(C(F)(F)F)cc5)cc4)CC3)cc1)CC2.
What is the InChIKey of 2-nitro-7-[[4-[4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is IYAIXCBJZYAJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N4O5/c34-33(35,36)26-5-1-25(2-6-26)21-43-28-9-3-23(4-10-28)19-24-13-16-38(17-14-24)27-7-11-29(12-8-27)44-22-30-15-18-39-20-31(40(41)42)37-32(39)45-30/h1-12,20,24,30H,13-19,21-22H2.
What are the key properties of 2-nitro-7-[[4-[4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
2-nitro-7-[[4-[4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 622.64 g/mol, XLogP of 7.08, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-7-[[4-[4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 77141508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).