[4-[2-(6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-yl)-2-oxoethyl]-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]azanide

C18H19F3N5O4- — CID 151137407

IUPAC[4-[2-(6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-yl)-2-oxoethyl]-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]azanide
SMILES[NH-]C1=CCC(CC(=O)N2CCC3(CC2)Cn2cc([N+](=O)[O-])nc2O3)(C(F)(F)F)C=C1
InChIInChI=1S/C18H19F3N5O4/c19-18(20,21)16(3-1-12(22)2-4-16)9-14(27)24-7-5-17(6-8-24)11-25-10-13(26(28)29)23-15(25)30-17/h1-3,10,22H,4-9,11H2/q-1
InChIKeyMVMFYKDXWYDEGU-UHFFFAOYSA-N
MW426.38 g/mol
LogP3.38
Rot. Bonds3

About [4-[2-(6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-yl)-2-oxoethyl]-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]azanide

[4-[2-(6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-yl)-2-oxoethyl]-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]azanide (PubChem CID 151137407) has the molecular formula C18H19F3N5O4- and a molecular weight of 426.38 g/mol. Its IUPAC name is [4-[2-(6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-yl)-2-oxoethyl]-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]azanide.

Molecular Properties

Compound Name[4-[2-(6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-yl)-2-oxoethyl]-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]azanide
PubChem CID151137407
Molecular FormulaC18H19F3N5O4-
Molecular Weight426.38 g/mol
Exact Mass426.14
IUPAC Name[4-[2-(6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-yl)-2-oxoethyl]-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]azanide
SMILES[NH-]C1=CCC(CC(=O)N2CCC3(CC2)Cn2cc([N+](=O)[O-])nc2O3)(C(F)(F)F)C=C1
InChIInChI=1S/C18H19F3N5O4/c19-18(20,21)16(3-1-12(22)2-4-16)9-14(27)24-7-5-17(6-8-24)11-25-10-13(26(28)29)23-15(25)30-17/h1-3,10,22H,4-9,11H2/q-1
InChIKeyMVMFYKDXWYDEGU-UHFFFAOYSA-N
XLogP3.38
TPSA114.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [4-[2-(6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-yl)-2-oxoethyl]-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]azanide?
The IUPAC name of [4-[2-(6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-yl)-2-oxoethyl]-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]azanide (CID 151137407) is [4-[2-(6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-yl)-2-oxoethyl]-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]azanide.
What is the SMILES notation for [4-[2-(6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-yl)-2-oxoethyl]-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]azanide?
The canonical SMILES for [4-[2-(6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-yl)-2-oxoethyl]-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]azanide is [NH-]C1=CCC(CC(=O)N2CCC3(CC2)Cn2cc([N+](=O)[O-])nc2O3)(C(F)(F)F)C=C1.
What is the InChIKey of [4-[2-(6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-yl)-2-oxoethyl]-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]azanide?
The InChIKey is MVMFYKDXWYDEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N5O4/c19-18(20,21)16(3-1-12(22)2-4-16)9-14(27)24-7-5-17(6-8-24)11-25-10-13(26(28)29)23-15(25)30-17/h1-3,10,22H,4-9,11H2/q-1.
What are the key properties of [4-[2-(6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-yl)-2-oxoethyl]-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]azanide?
[4-[2-(6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-yl)-2-oxoethyl]-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]azanide has a molecular weight of 426.38 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-yl)-2-oxoethyl]-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]azanide is sourced from PubChem (CID 151137407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).