N-[(5S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-5-yl]-2-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]acetamide

C21H24F3N5O6 — CID 54575908

IUPACN-[(5S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-5-yl]-2-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]acetamide
SMILESO=C(CN1CCC(Oc2ccc(OCC(F)(F)F)cc2)CC1)N[C@@H]1CCOc2nc([N+](=O)[O-])cn21
InChIInChI=1S/C21H24F3N5O6/c22-21(23,24)13-34-14-1-3-15(4-2-14)35-16-5-8-27(9-6-16)12-19(30)25-17-7-10-33-20-26-18(29(31)32)11-28(17)20/h1-4,11,16-17H,5-10,12-13H2,(H,25,30)/t17-/m0/s1
InChIKeyHCONYVIVXKOIDK-KRWDZBQOSA-N
MW499.45 g/mol
LogP2.67
Rot. Bonds8

About N-[(5S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-5-yl]-2-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]acetamide

N-[(5S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-5-yl]-2-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]acetamide (PubChem CID 54575908) has the molecular formula C21H24F3N5O6 and a molecular weight of 499.45 g/mol. Its IUPAC name is N-[(5S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-5-yl]-2-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(5S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-5-yl]-2-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]acetamide
PubChem CID54575908
Molecular FormulaC21H24F3N5O6
Molecular Weight499.45 g/mol
Exact Mass499.17
IUPAC NameN-[(5S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-5-yl]-2-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]acetamide
SMILESO=C(CN1CCC(Oc2ccc(OCC(F)(F)F)cc2)CC1)N[C@@H]1CCOc2nc([N+](=O)[O-])cn21
InChIInChI=1S/C21H24F3N5O6/c22-21(23,24)13-34-14-1-3-15(4-2-14)35-16-5-8-27(9-6-16)12-19(30)25-17-7-10-33-20-26-18(29(31)32)11-28(17)20/h1-4,11,16-17H,5-10,12-13H2,(H,25,30)/t17-/m0/s1
InChIKeyHCONYVIVXKOIDK-KRWDZBQOSA-N
XLogP2.67
TPSA120.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-N-[(5S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-5-yl]acetamide
CID 54575848
N-[(5S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-5-yl]-2-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]acetamide
CID 54575849
bis[2-methyl-1-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]propan-2-yl] carbonate
CID 89453212
2-methyl-6-nitro-2-[[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 10094880
N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
CID 25232905
N-methyl-N-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanamine
CID 69481325
N-(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 71593178
2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]acetamide
CID 67524289
(2R)-2-methyl-6-nitro-2-[[4-[[4-[2-[4-(trifluoromethoxy)phenoxy]ethoxy]piperidin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 53469646
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperidin-4-amine
CID 5278859
2-(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)acetic acid
CID 71569322
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

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-5-yl]-2-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]acetamide?
The IUPAC name of N-[(5S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-5-yl]-2-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]acetamide (CID 54575908) is N-[(5S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-5-yl]-2-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]acetamide.
What is the SMILES notation for N-[(5S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-5-yl]-2-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]acetamide?
The canonical SMILES for N-[(5S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-5-yl]-2-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]acetamide is O=C(CN1CCC(Oc2ccc(OCC(F)(F)F)cc2)CC1)N[C@@H]1CCOc2nc([N+](=O)[O-])cn21.
What is the InChIKey of N-[(5S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-5-yl]-2-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]acetamide?
The InChIKey is HCONYVIVXKOIDK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24F3N5O6/c22-21(23,24)13-34-14-1-3-15(4-2-14)35-16-5-8-27(9-6-16)12-19(30)25-17-7-10-33-20-26-18(29(31)32)11-28(17)20/h1-4,11,16-17H,5-10,12-13H2,(H,25,30)/t17-/m0/s1.
What are the key properties of N-[(5S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-5-yl]-2-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]acetamide?
N-[(5S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-5-yl]-2-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]acetamide has a molecular weight of 499.45 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-5-yl]-2-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]acetamide is sourced from PubChem (CID 54575908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).