N-cyclohexyl-3-ethenyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylpenta-2,4-dienyl)amino]-4-methylpent-3-enamide

C28H38FN3O2 — CID 123840850

IUPACN-cyclohexyl-3-ethenyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylpenta-2,4-dienyl)amino]-4-methylpent-3-enamide
SMILESC=CC=C(C)CN(C(=O)CNc1ccc(F)cc1)C(C(=O)NC1CCCCC1)C(C=C)=C(C)C
InChIInChI=1S/C28H38FN3O2/c1-6-11-21(5)19-32(26(33)18-30-23-16-14-22(29)15-17-23)27(25(7-2)20(3)4)28(34)31-24-12-9-8-10-13-24/h6-7,11,14-17,24,27,30H,1-2,8-10,12-13,18-19H2,3-5H3,(H,31,34)
InChIKeyOBPJYRBYBYMDLZ-UHFFFAOYSA-N
MW467.63 g/mol
LogP5.54
Rot. Bonds11

About N-cyclohexyl-3-ethenyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylpenta-2,4-dienyl)amino]-4-methylpent-3-enamide

N-cyclohexyl-3-ethenyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylpenta-2,4-dienyl)amino]-4-methylpent-3-enamide (PubChem CID 123840850) has the molecular formula C28H38FN3O2 and a molecular weight of 467.63 g/mol. Its IUPAC name is N-cyclohexyl-3-ethenyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylpenta-2,4-dienyl)amino]-4-methylpent-3-enamide.

Molecular Properties

Compound NameN-cyclohexyl-3-ethenyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylpenta-2,4-dienyl)amino]-4-methylpent-3-enamide
PubChem CID123840850
Molecular FormulaC28H38FN3O2
Molecular Weight467.63 g/mol
Exact Mass467.29
IUPAC NameN-cyclohexyl-3-ethenyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylpenta-2,4-dienyl)amino]-4-methylpent-3-enamide
SMILESC=CC=C(C)CN(C(=O)CNc1ccc(F)cc1)C(C(=O)NC1CCCCC1)C(C=C)=C(C)C
InChIInChI=1S/C28H38FN3O2/c1-6-11-21(5)19-32(26(33)18-30-23-16-14-22(29)15-17-23)27(25(7-2)20(3)4)28(34)31-24-12-9-8-10-13-24/h6-7,11,14-17,24,27,30H,1-2,8-10,12-13,18-19H2,3-5H3,(H,31,34)
InChIKeyOBPJYRBYBYMDLZ-UHFFFAOYSA-N
XLogP5.54
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.63
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-2-(2-methylphenyl)acetamide
CID 123315156
N-cyclohexyl-2-[[2-(4-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132984690
N-cyclohexyl-2-[(4-fluorophenyl)methyl-propanoylamino]propanamide
CID 132760851
2-[[2-(2-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132610789
N-cyclohexyl-2-[[2-(4-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132985428
N-cyclopentyl-2-[(4-fluorophenyl)methyl-propanoylamino]propanamide
CID 132760515
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100613191
2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132610793
N-cyclohexyl-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132610239
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 100562670
2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132613164
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100513883

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-ethenyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylpenta-2,4-dienyl)amino]-4-methylpent-3-enamide?
The IUPAC name of N-cyclohexyl-3-ethenyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylpenta-2,4-dienyl)amino]-4-methylpent-3-enamide (CID 123840850) is N-cyclohexyl-3-ethenyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylpenta-2,4-dienyl)amino]-4-methylpent-3-enamide.
What is the SMILES notation for N-cyclohexyl-3-ethenyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylpenta-2,4-dienyl)amino]-4-methylpent-3-enamide?
The canonical SMILES for N-cyclohexyl-3-ethenyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylpenta-2,4-dienyl)amino]-4-methylpent-3-enamide is C=CC=C(C)CN(C(=O)CNc1ccc(F)cc1)C(C(=O)NC1CCCCC1)C(C=C)=C(C)C.
What is the InChIKey of N-cyclohexyl-3-ethenyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylpenta-2,4-dienyl)amino]-4-methylpent-3-enamide?
The InChIKey is OBPJYRBYBYMDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O2/c1-6-11-21(5)19-32(26(33)18-30-23-16-14-22(29)15-17-23)27(25(7-2)20(3)4)28(34)31-24-12-9-8-10-13-24/h6-7,11,14-17,24,27,30H,1-2,8-10,12-13,18-19H2,3-5H3,(H,31,34).
What are the key properties of N-cyclohexyl-3-ethenyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylpenta-2,4-dienyl)amino]-4-methylpent-3-enamide?
N-cyclohexyl-3-ethenyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylpenta-2,4-dienyl)amino]-4-methylpent-3-enamide has a molecular weight of 467.63 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-ethenyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylpenta-2,4-dienyl)amino]-4-methylpent-3-enamide is sourced from PubChem (CID 123840850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).