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

C20H20F5N5O6 — CID 54575848

IUPAC2-[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
SMILESO=C(CN1CCC(Oc2cc(F)c(OC(F)(F)F)c(F)c2)CC1)N[C@@H]1CCOc2nc([N+](=O)[O-])cn21
InChIInChI=1S/C20H20F5N5O6/c21-13-7-12(8-14(22)18(13)36-20(23,24)25)35-11-1-4-28(5-2-11)10-17(31)26-15-3-6-34-19-27-16(30(32)33)9-29(15)19/h7-9,11,15H,1-6,10H2,(H,26,31)/t15-/m0/s1
InChIKeyHEPHWWOVFWRYTN-HNNXBMFYSA-N
MW521.40 g/mol
LogP2.91
Rot. Bonds7

About 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

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 (PubChem CID 54575848) has the molecular formula C20H20F5N5O6 and a molecular weight of 521.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID54575848
Molecular FormulaC20H20F5N5O6
Molecular Weight521.40 g/mol
Exact Mass521.13
IUPAC Name2-[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
SMILESO=C(CN1CCC(Oc2cc(F)c(OC(F)(F)F)c(F)c2)CC1)N[C@@H]1CCOc2nc([N+](=O)[O-])cn21
InChIInChI=1S/C20H20F5N5O6/c21-13-7-12(8-14(22)18(13)36-20(23,24)25)35-11-1-4-28(5-2-11)10-17(31)26-15-3-6-34-19-27-16(30(32)33)9-29(15)19/h7-9,11,15H,1-6,10H2,(H,26,31)/t15-/m0/s1
InChIKeyHEPHWWOVFWRYTN-HNNXBMFYSA-N
XLogP2.91
TPSA120.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.40
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CN1CCC(Oc2cc(F)c(OC(F)(F)F)c(F)c2)CC1)N[C@@H]1CCOc2nc([N+](=O)[O-])cn21.
What is the InChIKey of 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?
The InChIKey is HEPHWWOVFWRYTN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20F5N5O6/c21-13-7-12(8-14(22)18(13)36-20(23,24)25)35-11-1-4-28(5-2-11)10-17(31)26-15-3-6-34-19-27-16(30(32)33)9-29(15)19/h7-9,11,15H,1-6,10H2,(H,26,31)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 521.40 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54575848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).