N-cyclohexyl-3-(4-methylphenyl)-2-(4-methyl-N-(2,2,2-trichloroacetyl)anilino)-3-oxopropanamide

C25H27Cl3N2O3 — CID 135009695

IUPACN-cyclohexyl-3-(4-methylphenyl)-2-(4-methyl-N-(2,2,2-trichloroacetyl)anilino)-3-oxopropanamide
SMILESCc1ccc(C(=O)C(C(=O)NC2CCCCC2)N(C(=O)C(Cl)(Cl)Cl)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H27Cl3N2O3/c1-16-8-12-18(13-9-16)22(31)21(23(32)29-19-6-4-3-5-7-19)30(24(33)25(26,27)28)20-14-10-17(2)11-15-20/h8-15,19,21H,3-7H2,1-2H3,(H,29,32)
InChIKeyQFJOUHLHOCVJDF-UHFFFAOYSA-N
MW509.86 g/mol
LogP5.71
Rot. Bonds6

About N-cyclohexyl-3-(4-methylphenyl)-2-(4-methyl-N-(2,2,2-trichloroacetyl)anilino)-3-oxopropanamide

N-cyclohexyl-3-(4-methylphenyl)-2-(4-methyl-N-(2,2,2-trichloroacetyl)anilino)-3-oxopropanamide (PubChem CID 135009695) has the molecular formula C25H27Cl3N2O3 and a molecular weight of 509.86 g/mol. Its IUPAC name is N-cyclohexyl-3-(4-methylphenyl)-2-(4-methyl-N-(2,2,2-trichloroacetyl)anilino)-3-oxopropanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-(4-methylphenyl)-2-(4-methyl-N-(2,2,2-trichloroacetyl)anilino)-3-oxopropanamide
PubChem CID135009695
Molecular FormulaC25H27Cl3N2O3
Molecular Weight509.86 g/mol
Exact Mass508.11
IUPAC NameN-cyclohexyl-3-(4-methylphenyl)-2-(4-methyl-N-(2,2,2-trichloroacetyl)anilino)-3-oxopropanamide
SMILESCc1ccc(C(=O)C(C(=O)NC2CCCCC2)N(C(=O)C(Cl)(Cl)Cl)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H27Cl3N2O3/c1-16-8-12-18(13-9-16)22(31)21(23(32)29-19-6-4-3-5-7-19)30(24(33)25(26,27)28)20-14-10-17(2)11-15-20/h8-15,19,21H,3-7H2,1-2H3,(H,29,32)
InChIKeyQFJOUHLHOCVJDF-UHFFFAOYSA-N
XLogP5.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.86
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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N-(cyclopentylcarbamoyl)-N-(4-methylphenyl)acetamide
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CID 23530676
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N-(cyclohexylcarbamothioyl)-4-methylbenzamide
CID 923682
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CID 26711840
N-[(1S)-2-(cyclopentylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(4-methylphenyl)furan-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-(4-methylphenyl)-2-(4-methyl-N-(2,2,2-trichloroacetyl)anilino)-3-oxopropanamide?
The IUPAC name of N-cyclohexyl-3-(4-methylphenyl)-2-(4-methyl-N-(2,2,2-trichloroacetyl)anilino)-3-oxopropanamide (CID 135009695) is N-cyclohexyl-3-(4-methylphenyl)-2-(4-methyl-N-(2,2,2-trichloroacetyl)anilino)-3-oxopropanamide.
What is the SMILES notation for N-cyclohexyl-3-(4-methylphenyl)-2-(4-methyl-N-(2,2,2-trichloroacetyl)anilino)-3-oxopropanamide?
The canonical SMILES for N-cyclohexyl-3-(4-methylphenyl)-2-(4-methyl-N-(2,2,2-trichloroacetyl)anilino)-3-oxopropanamide is Cc1ccc(C(=O)C(C(=O)NC2CCCCC2)N(C(=O)C(Cl)(Cl)Cl)c2ccc(C)cc2)cc1.
What is the InChIKey of N-cyclohexyl-3-(4-methylphenyl)-2-(4-methyl-N-(2,2,2-trichloroacetyl)anilino)-3-oxopropanamide?
The InChIKey is QFJOUHLHOCVJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl3N2O3/c1-16-8-12-18(13-9-16)22(31)21(23(32)29-19-6-4-3-5-7-19)30(24(33)25(26,27)28)20-14-10-17(2)11-15-20/h8-15,19,21H,3-7H2,1-2H3,(H,29,32).
What are the key properties of N-cyclohexyl-3-(4-methylphenyl)-2-(4-methyl-N-(2,2,2-trichloroacetyl)anilino)-3-oxopropanamide?
N-cyclohexyl-3-(4-methylphenyl)-2-(4-methyl-N-(2,2,2-trichloroacetyl)anilino)-3-oxopropanamide has a molecular weight of 509.86 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-(4-methylphenyl)-2-(4-methyl-N-(2,2,2-trichloroacetyl)anilino)-3-oxopropanamide is sourced from PubChem (CID 135009695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).