(Z)-N'-[(2-fluorophenyl)methyl]-N'-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3-methylphenyl)but-2-enediamide

C32H30FN3O4 — CID 98361542

IUPAC(Z)-N'-[(2-fluorophenyl)methyl]-N'-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3-methylphenyl)but-2-enediamide
SMILESCc1ccc([C@@H](C(=O)NCc2ccco2)N(Cc2ccccc2F)C(=O)/C=C\C(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C32H30FN3O4/c1-22-12-14-24(15-13-22)31(32(39)34-20-27-10-6-18-40-27)36(21-25-8-3-4-11-28(25)33)30(38)17-16-29(37)35-26-9-5-7-23(2)19-26/h3-19,31H,20-21H2,1-2H3,(H,34,39)(H,35,37)/b17-16-/t31-/m0/s1
InChIKeyIDYVWAJLPGRJJM-LNRRWOOWSA-N
MW539.61 g/mol
LogP5.62
Rot. Bonds10

About (Z)-N'-[(2-fluorophenyl)methyl]-N'-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3-methylphenyl)but-2-enediamide

(Z)-N'-[(2-fluorophenyl)methyl]-N'-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3-methylphenyl)but-2-enediamide (PubChem CID 98361542) has the molecular formula C32H30FN3O4 and a molecular weight of 539.61 g/mol. Its IUPAC name is (Z)-N'-[(2-fluorophenyl)methyl]-N'-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3-methylphenyl)but-2-enediamide.

Molecular Properties

Compound Name(Z)-N'-[(2-fluorophenyl)methyl]-N'-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3-methylphenyl)but-2-enediamide
PubChem CID98361542
Molecular FormulaC32H30FN3O4
Molecular Weight539.61 g/mol
Exact Mass539.22
IUPAC Name(Z)-N'-[(2-fluorophenyl)methyl]-N'-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3-methylphenyl)but-2-enediamide
SMILESCc1ccc([C@@H](C(=O)NCc2ccco2)N(Cc2ccccc2F)C(=O)/C=C\C(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C32H30FN3O4/c1-22-12-14-24(15-13-22)31(32(39)34-20-27-10-6-18-40-27)36(21-25-8-3-4-11-28(25)33)30(38)17-16-29(37)35-26-9-5-7-23(2)19-26/h3-19,31H,20-21H2,1-2H3,(H,34,39)(H,35,37)/b17-16-/t31-/m0/s1
InChIKeyIDYVWAJLPGRJJM-LNRRWOOWSA-N
XLogP5.62
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N'-[(1R)-1-(4-chlorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methylphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide
CID 93472966
(Z)-N'-[(1R)-1-(4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide
CID 93472964
N-[2-[(4-fluorophenyl)methyl-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 25314627
2-N-(furan-2-ylmethyl)-1-N-(3-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109134861
N-(furan-2-ylmethyl)-2-[[2-(3-methylanilino)-2-oxoethyl]amino]benzamide
CID 9103530
(E)-4-[3-(furan-2-ylmethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17199887
N-(furan-2-ylmethyl)-3-[[2-(3-methylanilino)acetyl]amino]benzamide
CID 54810881
2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(furan-2-ylmethyl)-2-phenylacetamide
CID 133238309
2-(2-fluoro-5-methylanilino)-N-(furan-2-ylmethyl)propanamide
CID 43088873
N-(furan-2-ylmethyl)-3-methylbenzamide
CID 796307
1-N-[(2-fluorophenyl)methyl]-3-N-(furan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109053947
4-fluoro-3-(furan-2-ylmethylsulfamoyl)-N-(3-methylphenyl)benzamide
CID 3435304

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[(2-fluorophenyl)methyl]-N'-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3-methylphenyl)but-2-enediamide?
The IUPAC name of (Z)-N'-[(2-fluorophenyl)methyl]-N'-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3-methylphenyl)but-2-enediamide (CID 98361542) is (Z)-N'-[(2-fluorophenyl)methyl]-N'-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3-methylphenyl)but-2-enediamide.
What is the SMILES notation for (Z)-N'-[(2-fluorophenyl)methyl]-N'-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3-methylphenyl)but-2-enediamide?
The canonical SMILES for (Z)-N'-[(2-fluorophenyl)methyl]-N'-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3-methylphenyl)but-2-enediamide is Cc1ccc([C@@H](C(=O)NCc2ccco2)N(Cc2ccccc2F)C(=O)/C=C\C(=O)Nc2cccc(C)c2)cc1.
What is the InChIKey of (Z)-N'-[(2-fluorophenyl)methyl]-N'-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3-methylphenyl)but-2-enediamide?
The InChIKey is IDYVWAJLPGRJJM-LNRRWOOWSA-N. The full InChI is InChI=1S/C32H30FN3O4/c1-22-12-14-24(15-13-22)31(32(39)34-20-27-10-6-18-40-27)36(21-25-8-3-4-11-28(25)33)30(38)17-16-29(37)35-26-9-5-7-23(2)19-26/h3-19,31H,20-21H2,1-2H3,(H,34,39)(H,35,37)/b17-16-/t31-/m0/s1.
What are the key properties of (Z)-N'-[(2-fluorophenyl)methyl]-N'-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3-methylphenyl)but-2-enediamide?
(Z)-N'-[(2-fluorophenyl)methyl]-N'-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3-methylphenyl)but-2-enediamide has a molecular weight of 539.61 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[(2-fluorophenyl)methyl]-N'-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3-methylphenyl)but-2-enediamide is sourced from PubChem (CID 98361542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).