(Z)-N'-[(1R)-1-(4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide

C33H32FN3O5 — CID 93472964

IUPAC(Z)-N'-[(1R)-1-(4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide
SMILESCOc1ccc(NC(=O)/C=C\C(=O)N(c2ccc(C(C)C)cc2)[C@@H](C(=O)NCc2ccco2)c2ccc(F)cc2)cc1
InChIInChI=1S/C33H32FN3O5/c1-22(2)23-8-14-27(15-9-23)37(31(39)19-18-30(38)36-26-12-16-28(41-3)17-13-26)32(24-6-10-25(34)11-7-24)33(40)35-21-29-5-4-20-42-29/h4-20,22,32H,21H2,1-3H3,(H,35,40)(H,36,38)/b19-18-/t32-/m1/s1
InChIKeyLKIIHNOCGNLCKV-RKSGNAQASA-N
MW569.63 g/mol
LogP6.14
Rot. Bonds11

About (Z)-N'-[(1R)-1-(4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide

(Z)-N'-[(1R)-1-(4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide (PubChem CID 93472964) has the molecular formula C33H32FN3O5 and a molecular weight of 569.63 g/mol. Its IUPAC name is (Z)-N'-[(1R)-1-(4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide.

Molecular Properties

Compound Name(Z)-N'-[(1R)-1-(4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide
PubChem CID93472964
Molecular FormulaC33H32FN3O5
Molecular Weight569.63 g/mol
Exact Mass569.23
IUPAC Name(Z)-N'-[(1R)-1-(4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide
SMILESCOc1ccc(NC(=O)/C=C\C(=O)N(c2ccc(C(C)C)cc2)[C@@H](C(=O)NCc2ccco2)c2ccc(F)cc2)cc1
InChIInChI=1S/C33H32FN3O5/c1-22(2)23-8-14-27(15-9-23)37(31(39)19-18-30(38)36-26-12-16-28(41-3)17-13-26)32(24-6-10-25(34)11-7-24)33(40)35-21-29-5-4-20-42-29/h4-20,22,32H,21H2,1-3H3,(H,35,40)(H,36,38)/b19-18-/t32-/m1/s1
InChIKeyLKIIHNOCGNLCKV-RKSGNAQASA-N
XLogP6.14
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.63
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-N'-[(1R)-1-(4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide with MolForge

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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
N-[1-(4-fluorophenyl)-2-(4-methoxyanilino)-2-oxoethyl]-N-phenylfuran-2-carboxamide
CID 46263119
N-[2-(4-fluoro-N-[2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]furan-2-carboxamide
CID 3215302
(Z)-N'-[(2-fluorophenyl)methyl]-N'-[(1S)-2-(furan-2-ylmethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3-methylphenyl)but-2-enediamide
CID 98361542
(2S)-2-(4-fluorophenoxy)-N-(furan-2-ylmethyl)propanamide
CID 26909573
N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)furan-2-carboxamide
CID 1441771
N-(furan-2-ylmethyl)-2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetamide
CID 9222820
(2R)-N-benzyl-2-(4-fluorophenyl)-2-(4-methoxy-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 1434456
(3S)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-4-methylpentanamide
CID 7082801
N-[2-(4-fluoroanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)pyrazine-2-carboxamide
CID 3202114
N-[(1S)-2-(4-fluoroanilino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)pyrazine-2-carboxamide
CID 1434704
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide
CID 3206316

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[(1R)-1-(4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide?
The IUPAC name of (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) is (Z)-N'-[(1R)-1-(4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide.
What is the SMILES notation for (Z)-N'-[(1R)-1-(4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide?
The canonical SMILES for (Z)-N'-[(1R)-1-(4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide is COc1ccc(NC(=O)/C=C\C(=O)N(c2ccc(C(C)C)cc2)[C@@H](C(=O)NCc2ccco2)c2ccc(F)cc2)cc1.
What is the InChIKey of (Z)-N'-[(1R)-1-(4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide?
The InChIKey is LKIIHNOCGNLCKV-RKSGNAQASA-N. The full InChI is InChI=1S/C33H32FN3O5/c1-22(2)23-8-14-27(15-9-23)37(31(39)19-18-30(38)36-26-12-16-28(41-3)17-13-26)32(24-6-10-25(34)11-7-24)33(40)35-21-29-5-4-20-42-29/h4-20,22,32H,21H2,1-3H3,(H,35,40)(H,36,38)/b19-18-/t32-/m1/s1.
What are the key properties of (Z)-N'-[(1R)-1-(4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide?
(Z)-N'-[(1R)-1-(4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide has a molecular weight of 569.63 g/mol, XLogP of 6.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[(1R)-1-(4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-N'-(4-propan-2-ylphenyl)but-2-enediamide is sourced from PubChem (CID 93472964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).