N-[(Z)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

C22H19FN2O3 — CID 100586118

IUPACN-[(Z)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESC[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C22H19FN2O3/c1-15(16-9-11-18(23)12-10-16)24-22(27)20(14-19-8-5-13-28-19)25-21(26)17-6-3-2-4-7-17/h2-15H,1H3,(H,24,27)(H,25,26)/b20-14-/t15-/m1/s1
InChIKeyFFWSGWKSSZKKMN-KWPCUBQOSA-N
MW378.40 g/mol
LogP4.07
Rot. Bonds6

About N-[(Z)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 100586118) has the molecular formula C22H19FN2O3 and a molecular weight of 378.40 g/mol. Its IUPAC name is N-[(Z)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID100586118
Molecular FormulaC22H19FN2O3
Molecular Weight378.40 g/mol
Exact Mass378.14
IUPAC NameN-[(Z)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESC[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C22H19FN2O3/c1-15(16-9-11-18(23)12-10-16)24-22(27)20(14-19-8-5-13-28-19)25-21(26)17-6-3-2-4-7-17/h2-15H,1H3,(H,24,27)(H,25,26)/b20-14-/t15-/m1/s1
InChIKeyFFWSGWKSSZKKMN-KWPCUBQOSA-N
XLogP4.07
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 54.07
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-[(Z)-1-(furan-2-yl)-3-[1-(4-methylphenyl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 133210525
N-[(E)-1-(furan-2-yl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide
CID 5344061
N-[(E)-1-(furan-2-yl)-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-en-2-yl]-4-methoxybenzamide
CID 7378501
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(pentan-2-ylamino)prop-1-en-2-yl]benzamide
CID 133201727
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(2-phenylpropylamino)prop-1-en-2-yl]benzamide
CID 133218762
N-[3-[1-(1H-benzimidazol-2-yl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 103599659
N-[3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 103599453
N-[(Z)-1-(furan-2-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide
CID 5305148
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(1-phenoxypropan-2-ylamino)prop-1-en-2-yl]benzamide
CID 133160677
N-[(Z)-1-(furan-2-yl)-3-[[(2S)-4-methyl-4-phenylpentan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide
CID 100564310
N-[(Z)-1-(furan-2-yl)-3-[[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]amino]-3-oxoprop-1-en-2-yl]benzamide
CID 100666620
4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 103599554

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 100586118) is N-[(Z)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is C[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of N-[(Z)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is FFWSGWKSSZKKMN-KWPCUBQOSA-N. The full InChI is InChI=1S/C22H19FN2O3/c1-15(16-9-11-18(23)12-10-16)24-22(27)20(14-19-8-5-13-28-19)25-21(26)17-6-3-2-4-7-17/h2-15H,1H3,(H,24,27)(H,25,26)/b20-14-/t15-/m1/s1.
What are the key properties of N-[(Z)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 378.40 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 100586118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).