3-(5-nitrofuran-2-yl)-1-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one

C23H21F3N4O4 — CID 3812562

IUPAC3-(5-nitrofuran-2-yl)-1-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc([N+](=O)[O-])o1)N1CCC(c2nccn2Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C23H21F3N4O4/c24-23(25,26)19-4-2-1-3-17(19)15-29-14-11-27-22(29)16-9-12-28(13-10-16)20(31)7-5-18-6-8-21(34-18)30(32)33/h1-8,11,14,16H,9-10,12-13,15H2
InChIKeyQUNVNEKKQRHXBP-UHFFFAOYSA-N
MW474.44 g/mol
LogP4.87
Rot. Bonds6

About 3-(5-nitrofuran-2-yl)-1-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one

3-(5-nitrofuran-2-yl)-1-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 3812562) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is 3-(5-nitrofuran-2-yl)-1-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-nitrofuran-2-yl)-1-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID3812562
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC Name3-(5-nitrofuran-2-yl)-1-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc([N+](=O)[O-])o1)N1CCC(c2nccn2Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C23H21F3N4O4/c24-23(25,26)19-4-2-1-3-17(19)15-29-14-11-27-22(29)16-9-12-28(13-10-16)20(31)7-5-18-6-8-21(34-18)30(32)33/h1-8,11,14,16H,9-10,12-13,15H2
InChIKeyQUNVNEKKQRHXBP-UHFFFAOYSA-N
XLogP4.87
TPSA94.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[1-[3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]imidazol-1-yl]methyl]isoindole-1,3-dione
CID 3499182
(E)-3-(5-nitrofuran-2-yl)-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 6116328
(3,6-dichloro-2-pyridinyl)-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]methanone
CID 3586149
1-thiophen-2-yl-5-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]pentane-1,5-dione
CID 3766215
(2-methoxy-4-methylsulfanylphenyl)-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]methanone
CID 3827998
(E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one
CID 70591698
(E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 5356520
3-(2-bromophenyl)-1-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 5174018
[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 72866686
(E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 17482853
(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 19331506
1-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 102602758

Frequently Asked Questions

What is the IUPAC name of 3-(5-nitrofuran-2-yl)-1-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(5-nitrofuran-2-yl)-1-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one (CID 3812562) is 3-(5-nitrofuran-2-yl)-1-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(5-nitrofuran-2-yl)-1-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(5-nitrofuran-2-yl)-1-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one is O=C(C=Cc1ccc([N+](=O)[O-])o1)N1CCC(c2nccn2Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 3-(5-nitrofuran-2-yl)-1-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is QUNVNEKKQRHXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c24-23(25,26)19-4-2-1-3-17(19)15-29-14-11-27-22(29)16-9-12-28(13-10-16)20(31)7-5-18-6-8-21(34-18)30(32)33/h1-8,11,14,16H,9-10,12-13,15H2.
What are the key properties of 3-(5-nitrofuran-2-yl)-1-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
3-(5-nitrofuran-2-yl)-1-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 474.44 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitrofuran-2-yl)-1-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 3812562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).