N-cyclohexyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-2-(2-methylphenyl)acetamide

C31H38FN3O2 — CID 123315156

IUPACN-cyclohexyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-2-(2-methylphenyl)acetamide
SMILESC=C(C)C=C(C=CC)N(C(=O)CNc1ccc(F)cc1)C(C(=O)NC1CCCCC1)c1ccccc1C
InChIInChI=1S/C31H38FN3O2/c1-5-11-27(20-22(2)3)35(29(36)21-33-25-18-16-24(32)17-19-25)30(28-15-10-9-12-23(28)4)31(37)34-26-13-7-6-8-14-26/h5,9-12,15-20,26,30,33H,2,6-8,13-14,21H2,1,3-4H3,(H,34,37)
InChIKeyZYFHGINRQKWHHR-UHFFFAOYSA-N
MW503.66 g/mol
LogP6.60
Rot. Bonds10

About N-cyclohexyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-2-(2-methylphenyl)acetamide

N-cyclohexyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-2-(2-methylphenyl)acetamide (PubChem CID 123315156) has the molecular formula C31H38FN3O2 and a molecular weight of 503.66 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-2-(2-methylphenyl)acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-2-(2-methylphenyl)acetamide
PubChem CID123315156
Molecular FormulaC31H38FN3O2
Molecular Weight503.66 g/mol
Exact Mass503.29
IUPAC NameN-cyclohexyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-2-(2-methylphenyl)acetamide
SMILESC=C(C)C=C(C=CC)N(C(=O)CNc1ccc(F)cc1)C(C(=O)NC1CCCCC1)c1ccccc1C
InChIInChI=1S/C31H38FN3O2/c1-5-11-27(20-22(2)3)35(29(36)21-33-25-18-16-24(32)17-19-25)30(28-15-10-9-12-23(28)4)31(37)34-26-13-7-6-8-14-26/h5,9-12,15-20,26,30,33H,2,6-8,13-14,21H2,1,3-4H3,(H,34,37)
InChIKeyZYFHGINRQKWHHR-UHFFFAOYSA-N
XLogP6.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.66
LogP ≤ 56.60
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-methylhepta-1,3,5-trien-4-yl-[2-(2-methylimidazol-1-yl)acetyl]amino]-2-(2-methylphenyl)acetamide
CID 123401759
2-[benzylsulfonyl(2-methylhepta-1,3,5-trien-4-yl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 123764668
2-[(2-chloroacetyl)-penta-1,3-dien-3-ylamino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 123415010
2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cycloheptyl-2-(2-methylphenyl)acetamide
CID 147804491
N-cyclohexyl-2-[[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-[2-(4-hydroxyphenyl)acetyl]amino]-2-(2-methylphenyl)acetamide
CID 163795286
N-(1-cyclohexyl-2-oxo-3H-indol-3-yl)-2-(4-fluoroanilino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide
CID 88575080
N-benzyl-N'-cyclohexyl-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2,2-dimethylpropanediamide
CID 154926643
N-cyclohexyl-3-ethenyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylpenta-2,4-dienyl)amino]-4-methylpent-3-enamide
CID 123840850
N-cyclohexyl-2-(3-fluoro-N-(2-pyrrolidin-1-ylacetyl)anilino)-2-(2-methylphenyl)acetamide
CID 71457355
N-cyclohexyl-2-[(1-methylcycloprop-2-en-1-yl)-(2-thiophen-2-ylacetyl)amino]-2-(2-methylphenyl)acetamide
CID 123813492
tert-butyl N-[2-[cyclobutyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18017683
2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 4086572

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-2-(2-methylphenyl)acetamide?
The IUPAC name of N-cyclohexyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-2-(2-methylphenyl)acetamide (CID 123315156) is N-cyclohexyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-2-(2-methylphenyl)acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-2-(2-methylphenyl)acetamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-2-(2-methylphenyl)acetamide is C=C(C)C=C(C=CC)N(C(=O)CNc1ccc(F)cc1)C(C(=O)NC1CCCCC1)c1ccccc1C.
What is the InChIKey of N-cyclohexyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-2-(2-methylphenyl)acetamide?
The InChIKey is ZYFHGINRQKWHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O2/c1-5-11-27(20-22(2)3)35(29(36)21-33-25-18-16-24(32)17-19-25)30(28-15-10-9-12-23(28)4)31(37)34-26-13-7-6-8-14-26/h5,9-12,15-20,26,30,33H,2,6-8,13-14,21H2,1,3-4H3,(H,34,37).
What are the key properties of N-cyclohexyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-2-(2-methylphenyl)acetamide?
N-cyclohexyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-2-(2-methylphenyl)acetamide has a molecular weight of 503.66 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 123315156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).