4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid

C24H23ClF3N3O5 — CID 21077758

IUPAC4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)c2ccc(OC(F)(F)F)cc2)C(=O)N1
InChIInChI=1S/C24H23ClF3N3O5/c1-14-19(22(33)34)20(16-5-3-6-17(25)13-16)31(23(35)29-14)12-4-11-30(2)21(32)15-7-9-18(10-8-15)36-24(26,27)28/h3,5-10,13,20H,4,11-12H2,1-2H3,(H,29,35)(H,33,34)
InChIKeyVUQCNIMHJRDVGC-UHFFFAOYSA-N
MW525.91 g/mol
LogP4.83
Rot. Bonds8

About 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid

4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 21077758) has the molecular formula C24H23ClF3N3O5 and a molecular weight of 525.91 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID21077758
Molecular FormulaC24H23ClF3N3O5
Molecular Weight525.91 g/mol
Exact Mass525.13
IUPAC Name4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)c2ccc(OC(F)(F)F)cc2)C(=O)N1
InChIInChI=1S/C24H23ClF3N3O5/c1-14-19(22(33)34)20(16-5-3-6-17(25)13-16)31(23(35)29-14)12-4-11-30(2)21(32)15-7-9-18(10-8-15)36-24(26,27)28/h3,5-10,13,20H,4,11-12H2,1-2H3,(H,29,35)(H,33,34)
InChIKeyVUQCNIMHJRDVGC-UHFFFAOYSA-N
XLogP4.83
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.91
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 11365192
4-[4-[2-[4-(4-chlorobenzoyl)phenoxy]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
CID 44426359
ethyl 4-(4-chlorophenyl)-2-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-6-methyl-2,4-dihydro-1H-pyrimidine-5-carboxylate
CID 122190865
3-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-one
CID 134788102
3-[(2-Chlorophenyl)carbonylamino]-3-(4-methoxyphenyl)propanoic acid
CID 3621492
5-(4-Chlorobenzoyl)-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 3146801
3-(4-Chlorophenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid
CID 2947012
3-(3-Chlorophenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid
CID 4425600
4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylic acid
CID 21070927
4-(3-Chlorophenyl)-3-[3-[[4-(2,4-difluorophenoxy)-2-oxobutyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077765
4-(3-Chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)-2-oxobutyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077769
4-(3-Chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077774

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (CID 21077758) is 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)c2ccc(OC(F)(F)F)cc2)C(=O)N1.
What is the InChIKey of 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is VUQCNIMHJRDVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N3O5/c1-14-19(22(33)34)20(16-5-3-6-17(25)13-16)31(23(35)29-14)12-4-11-30(2)21(32)15-7-9-18(10-8-15)36-24(26,27)28/h3,5-10,13,20H,4,11-12H2,1-2H3,(H,29,35)(H,33,34).
What are the key properties of 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 525.91 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 21077758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).