[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C20H19F3N4O5 — CID 90512251

IUPAC[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CC(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C20H19F3N4O5/c21-20(22,23)14-2-1-3-15(10-14)24-6-8-25(9-7-24)18(28)13-11-26(12-13)19(29)16-4-5-17(32-16)27(30)31/h1-5,10,13H,6-9,11-12H2
InChIKeyDKCPDBMUYQTHAN-UHFFFAOYSA-N
MW452.39 g/mol
LogP2.63
Rot. Bonds4

About [1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 90512251) has the molecular formula C20H19F3N4O5 and a molecular weight of 452.39 g/mol. Its IUPAC name is [1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID90512251
Molecular FormulaC20H19F3N4O5
Molecular Weight452.39 g/mol
Exact Mass452.13
IUPAC Name[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CC(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C20H19F3N4O5/c21-20(22,23)14-2-1-3-15(10-14)24-6-8-25(9-7-24)18(28)13-11-26(12-13)19(29)16-4-5-17(32-16)27(30)31/h1-5,10,13H,6-9,11-12H2
InChIKeyDKCPDBMUYQTHAN-UHFFFAOYSA-N
XLogP2.63
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 52.63
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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Related Compounds

pyrrolidin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119828342
[1-(3-chlorophenyl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 17153069
[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 155510162
1-[4-[1-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 11703667
(5-nitrothiophen-3-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 46489239
1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7060371
[(1S,3R)-3-(oxan-4-ylamino)cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 129171652
[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 38104074
(4-chloro-2-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1321658
[(2R)-oxolan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1222722
(1S,2S,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299242
(1R,2R,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27521978

Frequently Asked Questions

What is the IUPAC name of [1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 90512251) is [1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])o1)N1CC(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of [1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is DKCPDBMUYQTHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O5/c21-20(22,23)14-2-1-3-15(10-14)24-6-8-25(9-7-24)18(28)13-11-26(12-13)19(29)16-4-5-17(32-16)27(30)31/h1-5,10,13H,6-9,11-12H2.
What are the key properties of [1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 452.39 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 90512251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).