2-[4-[3-(furan-2-yl)prop-2-enoyl]-1-methylpiperazin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C21H23F3N3O3+ — CID 3519641

IUPAC2-[4-[3-(furan-2-yl)prop-2-enoyl]-1-methylpiperazin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESC[N+]1(CC(=O)Nc2cccc(C(F)(F)F)c2)CCN(C(=O)C=Cc2ccco2)CC1
InChIInChI=1S/C21H22F3N3O3/c1-27(15-19(28)25-17-5-2-4-16(14-17)21(22,23)24)11-9-26(10-12-27)20(29)8-7-18-6-3-13-30-18/h2-8,13-14H,9-12,15H2,1H3/p+1
InChIKeyPPRAVZNFYCRFGD-UHFFFAOYSA-O
MW422.43 g/mol
LogP3.24
Rot. Bonds5

About 2-[4-[3-(furan-2-yl)prop-2-enoyl]-1-methylpiperazin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[4-[3-(furan-2-yl)prop-2-enoyl]-1-methylpiperazin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 3519641) has the molecular formula C21H23F3N3O3+ and a molecular weight of 422.43 g/mol. Its IUPAC name is 2-[4-[3-(furan-2-yl)prop-2-enoyl]-1-methylpiperazin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[3-(furan-2-yl)prop-2-enoyl]-1-methylpiperazin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID3519641
Molecular FormulaC21H23F3N3O3+
Molecular Weight422.43 g/mol
Exact Mass422.17
IUPAC Name2-[4-[3-(furan-2-yl)prop-2-enoyl]-1-methylpiperazin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESC[N+]1(CC(=O)Nc2cccc(C(F)(F)F)c2)CCN(C(=O)C=Cc2ccco2)CC1
InChIInChI=1S/C21H22F3N3O3/c1-27(15-19(28)25-17-5-2-4-16(14-17)21(22,23)24)11-9-26(10-12-27)20(29)8-7-18-6-3-13-30-18/h2-8,13-14H,9-12,15H2,1H3/p+1
InChIKeyPPRAVZNFYCRFGD-UHFFFAOYSA-O
XLogP3.24
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(furan-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 1292610
3-(furan-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1489531
N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 71961640
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(furan-2-yl)prop-2-enoate
CID 3462787
2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide dichloride
CID 21177507
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828
3-(furan-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 8762528
3-(furan-2-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 5024295
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
4-(furan-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 6464316
N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 91939598
(E)-3-(furan-2-yl)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enamide
CID 2572495

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(furan-2-yl)prop-2-enoyl]-1-methylpiperazin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[3-(furan-2-yl)prop-2-enoyl]-1-methylpiperazin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 3519641) is 2-[4-[3-(furan-2-yl)prop-2-enoyl]-1-methylpiperazin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[3-(furan-2-yl)prop-2-enoyl]-1-methylpiperazin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[3-(furan-2-yl)prop-2-enoyl]-1-methylpiperazin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is C[N+]1(CC(=O)Nc2cccc(C(F)(F)F)c2)CCN(C(=O)C=Cc2ccco2)CC1.
What is the InChIKey of 2-[4-[3-(furan-2-yl)prop-2-enoyl]-1-methylpiperazin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PPRAVZNFYCRFGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22F3N3O3/c1-27(15-19(28)25-17-5-2-4-16(14-17)21(22,23)24)11-9-26(10-12-27)20(29)8-7-18-6-3-13-30-18/h2-8,13-14H,9-12,15H2,1H3/p+1.
What are the key properties of 2-[4-[3-(furan-2-yl)prop-2-enoyl]-1-methylpiperazin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[4-[3-(furan-2-yl)prop-2-enoyl]-1-methylpiperazin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 422.43 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(furan-2-yl)prop-2-enoyl]-1-methylpiperazin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3519641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).