2-fluoro-N-[4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]benzamide

C22H16F4N2O3 — CID 55765497

IUPAC2-fluoro-N-[4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2C(F)(F)F)o1
InChIInChI=1S/C22H16F4N2O3/c1-13-6-8-15(31-13)9-11-20(29)28-19-10-7-14(12-17(19)22(24,25)26)27-21(30)16-4-2-3-5-18(16)23/h2-12H,1H3,(H,27,30)(H,28,29)/b11-9+
InChIKeyVMRLJRBMUVAAFI-PKNBQFBNSA-N
MW432.37 g/mol
LogP5.65
Rot. Bonds5

About 2-fluoro-N-[4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]benzamide

2-fluoro-N-[4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 55765497) has the molecular formula C22H16F4N2O3 and a molecular weight of 432.37 g/mol. Its IUPAC name is 2-fluoro-N-[4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID55765497
Molecular FormulaC22H16F4N2O3
Molecular Weight432.37 g/mol
Exact Mass432.11
IUPAC Name2-fluoro-N-[4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2C(F)(F)F)o1
InChIInChI=1S/C22H16F4N2O3/c1-13-6-8-15(31-13)9-11-20(29)28-19-10-7-14(12-17(19)22(24,25)26)27-21(30)16-4-2-3-5-18(16)23/h2-12H,1H3,(H,27,30)(H,28,29)/b11-9+
InChIKeyVMRLJRBMUVAAFI-PKNBQFBNSA-N
XLogP5.65
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.37
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 55765591
(E)-3-(5-methylfuran-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 897086
2-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 24583903
5-bromo-N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-3-methylfuran-2-carboxamide
CID 55776772
N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-6-methylpyridine-2-carboxamide
CID 55765678
N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55765324
(E)-3-(5-methylfuran-2-yl)-N-[2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 1291262
N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-3-methylthiophene-2-carboxamide
CID 55765460
5-bromo-2-fluoro-N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]benzamide
CID 55765621
3-(5-methylfuran-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 875057
2-fluoro-4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoic acid
CID 103791438
N-(3-chloro-4-fluorophenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 896719

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]benzamide (CID 55765497) is 2-fluoro-N-[4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2C(F)(F)F)o1.
What is the InChIKey of 2-fluoro-N-[4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VMRLJRBMUVAAFI-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H16F4N2O3/c1-13-6-8-15(31-13)9-11-20(29)28-19-10-7-14(12-17(19)22(24,25)26)27-21(30)16-4-2-3-5-18(16)23/h2-12H,1H3,(H,27,30)(H,28,29)/b11-9+.
What are the key properties of 2-fluoro-N-[4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]benzamide?
2-fluoro-N-[4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 432.37 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 55765497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).