1-(5-nitrofuran-2-carbonyl)-N-[2-(trifluoromethyl)phenyl]azetidine-3-carboxamide

C16H12F3N3O5 — CID 90512137

IUPAC1-(5-nitrofuran-2-carbonyl)-N-[2-(trifluoromethyl)phenyl]azetidine-3-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)C1CN(C(=O)c2ccc([N+](=O)[O-])o2)C1
InChIInChI=1S/C16H12F3N3O5/c17-16(18,19)10-3-1-2-4-11(10)20-14(23)9-7-21(8-9)15(24)12-5-6-13(27-12)22(25)26/h1-6,9H,7-8H2,(H,20,23)
InChIKeyLGMBCNAEPLKNEZ-UHFFFAOYSA-N
MW383.28 g/mol
LogP2.92
Rot. Bonds4

About 1-(5-nitrofuran-2-carbonyl)-N-[2-(trifluoromethyl)phenyl]azetidine-3-carboxamide

1-(5-nitrofuran-2-carbonyl)-N-[2-(trifluoromethyl)phenyl]azetidine-3-carboxamide (PubChem CID 90512137) has the molecular formula C16H12F3N3O5 and a molecular weight of 383.28 g/mol. Its IUPAC name is 1-(5-nitrofuran-2-carbonyl)-N-[2-(trifluoromethyl)phenyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(5-nitrofuran-2-carbonyl)-N-[2-(trifluoromethyl)phenyl]azetidine-3-carboxamide
PubChem CID90512137
Molecular FormulaC16H12F3N3O5
Molecular Weight383.28 g/mol
Exact Mass383.07
IUPAC Name1-(5-nitrofuran-2-carbonyl)-N-[2-(trifluoromethyl)phenyl]azetidine-3-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)C1CN(C(=O)c2ccc([N+](=O)[O-])o2)C1
InChIInChI=1S/C16H12F3N3O5/c17-16(18,19)10-3-1-2-4-11(10)20-14(23)9-7-21(8-9)15(24)12-5-6-13(27-12)22(25)26/h1-6,9H,7-8H2,(H,20,23)
InChIKeyLGMBCNAEPLKNEZ-UHFFFAOYSA-N
XLogP2.92
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(5-nitrofuran-2-carbonyl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide
CID 90512250
N-(2,5-dichlorophenyl)-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
CID 90512170
1-(5-nitrofuran-2-carbonyl)-N-pyridin-3-ylazetidine-3-carboxamide
CID 90512210
N-(furan-2-ylmethyl)-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
CID 90512094
methyl 4-[[1-(5-nitrofuran-2-carbonyl)azetidine-3-carbonyl]amino]benzoate
CID 90512154
1-(5-nitrofuran-2-carbonyl)-N-phenylpiperidine-4-carboxamide
CID 33089265
1-(5-nitrofuran-2-carbonyl)-N-(oxolan-2-ylmethyl)azetidine-3-carboxamide
CID 90512076
1-(5-nitrofuran-2-carbonyl)-N-(2-pyridin-4-ylethyl)azetidine-3-carboxamide
CID 90512311
azocan-1-yl-(5-nitrofuran-2-yl)methanone
CID 3312856
N-benzyl-1-(5-nitrofuran-2-carbonyl)piperidine-4-carboxamide
CID 33097638
[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 90512251
N-[2-(3-methoxyphenyl)ethyl]-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
CID 90512234

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitrofuran-2-carbonyl)-N-[2-(trifluoromethyl)phenyl]azetidine-3-carboxamide?
The IUPAC name of 1-(5-nitrofuran-2-carbonyl)-N-[2-(trifluoromethyl)phenyl]azetidine-3-carboxamide (CID 90512137) is 1-(5-nitrofuran-2-carbonyl)-N-[2-(trifluoromethyl)phenyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-(5-nitrofuran-2-carbonyl)-N-[2-(trifluoromethyl)phenyl]azetidine-3-carboxamide?
The canonical SMILES for 1-(5-nitrofuran-2-carbonyl)-N-[2-(trifluoromethyl)phenyl]azetidine-3-carboxamide is O=C(Nc1ccccc1C(F)(F)F)C1CN(C(=O)c2ccc([N+](=O)[O-])o2)C1.
What is the InChIKey of 1-(5-nitrofuran-2-carbonyl)-N-[2-(trifluoromethyl)phenyl]azetidine-3-carboxamide?
The InChIKey is LGMBCNAEPLKNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O5/c17-16(18,19)10-3-1-2-4-11(10)20-14(23)9-7-21(8-9)15(24)12-5-6-13(27-12)22(25)26/h1-6,9H,7-8H2,(H,20,23).
What are the key properties of 1-(5-nitrofuran-2-carbonyl)-N-[2-(trifluoromethyl)phenyl]azetidine-3-carboxamide?
1-(5-nitrofuran-2-carbonyl)-N-[2-(trifluoromethyl)phenyl]azetidine-3-carboxamide has a molecular weight of 383.28 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitrofuran-2-carbonyl)-N-[2-(trifluoromethyl)phenyl]azetidine-3-carboxamide is sourced from PubChem (CID 90512137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).