N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[4-(trifluoromethylsulfonyl)phenyl]propanamide

C21H14Cl2F3N3O4S — CID 505148

IUPACN-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[4-(trifluoromethylsulfonyl)phenyl]propanamide
SMILESO=C(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(S(=O)(=O)C(F)(F)F)cc1)c1ncccn1
InChIInChI=1S/C21H14Cl2F3N3O4S/c22-16-7-2-13(10-17(16)23)12-29(19(31)11-18(30)20-27-8-1-9-28-20)14-3-5-15(6-4-14)34(32,33)21(24,25)26/h1-10H,11-12H2
InChIKeyMVSYKMPZWCHWEV-UHFFFAOYSA-N
MW532.33 g/mol
LogP4.88
Rot. Bonds7

About N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[4-(trifluoromethylsulfonyl)phenyl]propanamide

N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[4-(trifluoromethylsulfonyl)phenyl]propanamide (PubChem CID 505148) has the molecular formula C21H14Cl2F3N3O4S and a molecular weight of 532.33 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[4-(trifluoromethylsulfonyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[4-(trifluoromethylsulfonyl)phenyl]propanamide
PubChem CID505148
Molecular FormulaC21H14Cl2F3N3O4S
Molecular Weight532.33 g/mol
Exact Mass531.00
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[4-(trifluoromethylsulfonyl)phenyl]propanamide
SMILESO=C(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(S(=O)(=O)C(F)(F)F)cc1)c1ncccn1
InChIInChI=1S/C21H14Cl2F3N3O4S/c22-16-7-2-13(10-17(16)23)12-29(19(31)11-18(30)20-27-8-1-9-28-20)14-3-5-15(6-4-14)34(32,33)21(24,25)26/h1-10H,11-12H2
InChIKeyMVSYKMPZWCHWEV-UHFFFAOYSA-N
XLogP4.88
TPSA97.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.33
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-Dichloro-benzyl)-3-oxo-N-[3-(2-oxo-2-pyrimidin-2-yl-ethanesulfonyl)-phenyl]-3-pyrimidin-2-yl-propionamide
CID 505147
N-(3,4-Dichloro-benzyl)-N-(3-dimethylsulfamoyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505067
N-(2,4-Dichloro-benzyl)-N-(3-dimethylsulfamoyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505128
N-(3,5-Dichloro-benzyl)-N-(3-dimethylsulfamoyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505129
N-(3-Chloro-benzyl)-N-(3-dimethylsulfamoyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505133
N-(4-Chloro-benzyl)-N-(3-dimethylsulfamoyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505134
N-(3,4-Dichloro-benzyl)-N-(3-ethanesulfonyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505138
N-[(3,4-dichlorophenyl)methyl]-N-[3-(1-methyl-2-oxo-2-pyrimidin-2-yl-ethyl)sulfonylphenyl]-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505139
N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide
CID 505143
N-[(3,4-dichlorophenyl)methyl]-N-(3-isopropylsulfonylphenyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505146
N-[(3,4-dichlorophenyl)methyl]-N-(3-isopropylsulfonylphenyl)-3-(4-methoxypyrimidin-2-yl)-3-oxo-propanamide
CID 505150
N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfonylphenyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505151

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[4-(trifluoromethylsulfonyl)phenyl]propanamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[4-(trifluoromethylsulfonyl)phenyl]propanamide (CID 505148) is N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[4-(trifluoromethylsulfonyl)phenyl]propanamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[4-(trifluoromethylsulfonyl)phenyl]propanamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[4-(trifluoromethylsulfonyl)phenyl]propanamide is O=C(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(S(=O)(=O)C(F)(F)F)cc1)c1ncccn1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[4-(trifluoromethylsulfonyl)phenyl]propanamide?
The InChIKey is MVSYKMPZWCHWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F3N3O4S/c22-16-7-2-13(10-17(16)23)12-29(19(31)11-18(30)20-27-8-1-9-28-20)14-3-5-15(6-4-14)34(32,33)21(24,25)26/h1-10H,11-12H2.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[4-(trifluoromethylsulfonyl)phenyl]propanamide?
N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[4-(trifluoromethylsulfonyl)phenyl]propanamide has a molecular weight of 532.33 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[4-(trifluoromethylsulfonyl)phenyl]propanamide is sourced from PubChem (CID 505148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).