3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-(trifluoromethyl)benzoic acid

C22H14Cl2F3N3O4 — CID 505227

IUPAC3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H14Cl2F3N3O4/c23-16-3-2-12(6-17(16)24)11-30(19(32)10-18(31)20-28-4-1-5-29-20)15-8-13(21(33)34)7-14(9-15)22(25,26)27/h1-9H,10-11H2,(H,33,34)
InChIKeyINRHGFCDMXRVTL-UHFFFAOYSA-N
MW512.27 g/mol
LogP5.31
Rot. Bonds7

About 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-(trifluoromethyl)benzoic acid

3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-(trifluoromethyl)benzoic acid (PubChem CID 505227) has the molecular formula C22H14Cl2F3N3O4 and a molecular weight of 512.27 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-(trifluoromethyl)benzoic acid
PubChem CID505227
Molecular FormulaC22H14Cl2F3N3O4
Molecular Weight512.27 g/mol
Exact Mass511.03
IUPAC Name3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H14Cl2F3N3O4/c23-16-3-2-12(6-17(16)24)11-30(19(32)10-18(31)20-28-4-1-5-29-20)15-8-13(21(33)34)7-14(9-15)22(25,26)27/h1-9H,10-11H2,(H,33,34)
InChIKeyINRHGFCDMXRVTL-UHFFFAOYSA-N
XLogP5.31
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.27
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 504979
3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxo-propanoyl]amino]-N,N-dimethyl-benzamide
CID 504980
4-[(3,4-Dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]benzoic acid
CID 504981
2-Chloro-5-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzoic acid
CID 505037
3-[(3,4-Dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzoic acid
CID 505183
N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 505185
5-[(3,4-Dichloro-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-N,N,N',N'-tetramethyl-isophthalamide
CID 505186
5-[(3,4-Dichloro-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-N,N,N'-trimethyl-isophthalamide
CID 505187
5-[(3,4-Dichloro-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-N,N-dimethyl-isophthalamide
CID 505188
3-cyano-5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-N,N-dimethyl-benzamide
CID 505189
3-[(3,4-Dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505192
3-[(3,4-dichlorophenyl)methyl-[3-(5-methylpyrimidin-2-yl)-3-oxo-propanoyl]amino]-N,N-dimethyl-benzamide
CID 505195

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-(trifluoromethyl)benzoic acid (CID 505227) is 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is INRHGFCDMXRVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F3N3O4/c23-16-3-2-12(6-17(16)24)11-30(19(32)10-18(31)20-28-4-1-5-29-20)15-8-13(21(33)34)7-14(9-15)22(25,26)27/h1-9H,10-11H2,(H,33,34).
What are the key properties of 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-(trifluoromethyl)benzoic acid?
3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 512.27 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 505227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).