3-(4-fluorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide

C17H12F4N2O2 — CID 4845144

IUPAC3-(4-fluorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(F)cc1)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H12F4N2O2/c18-11-4-1-10(2-5-11)3-8-14(24)22-9-15(25)23-13-7-6-12(19)16(20)17(13)21/h1-8H,9H2,(H,22,24)(H,23,25)
InChIKeyQRUVGHUUQXLGOT-UHFFFAOYSA-N
MW352.29 g/mol
LogP3.01
Rot. Bonds5

About 3-(4-fluorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide

3-(4-fluorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide (PubChem CID 4845144) has the molecular formula C17H12F4N2O2 and a molecular weight of 352.29 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
PubChem CID4845144
Molecular FormulaC17H12F4N2O2
Molecular Weight352.29 g/mol
Exact Mass352.08
IUPAC Name3-(4-fluorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(F)cc1)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H12F4N2O2/c18-11-4-1-10(2-5-11)3-8-14(24)22-9-15(25)23-13-7-6-12(19)16(20)17(13)21/h1-8H,9H2,(H,22,24)(H,23,25)
InChIKeyQRUVGHUUQXLGOT-UHFFFAOYSA-N
XLogP3.01
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 4543242
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
CID 51146117
(E)-3-(5-methylfuran-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
CID 51146096
2-[[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43387528
(E)-3-(4-fluorophenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9299970
(E)-3-(4-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide
CID 60546571
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 29379398
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
CID 6269553
N'-(2,4-difluorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]oxamide
CID 86995752
(E)-3-(4-methoxyphenyl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 7769944
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111231901
2-(2-methylpropylcarbamoylamino)-N-(2,3,4-trifluorophenyl)acetamide
CID 41468828

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide (CID 4845144) is 3-(4-fluorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide is O=C(C=Cc1ccc(F)cc1)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 3-(4-fluorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide?
The InChIKey is QRUVGHUUQXLGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O2/c18-11-4-1-10(2-5-11)3-8-14(24)22-9-15(25)23-13-7-6-12(19)16(20)17(13)21/h1-8H,9H2,(H,22,24)(H,23,25).
What are the key properties of 3-(4-fluorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide?
3-(4-fluorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide has a molecular weight of 352.29 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide is sourced from PubChem (CID 4845144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).