4-[[4-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-4-oxobutanoyl]amino]-5-methylperoxypentanoic acid

C27H26ClF3N4O6 — CID 89226153

IUPAC4-[[4-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-4-oxobutanoyl]amino]-5-methylperoxypentanoic acid
SMILESCOOCC(CCC(=O)O)NC(=O)CCC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C27H26ClF3N4O6/c1-40-41-16-20(7-12-25(38)39)33-23(36)10-11-24(37)35(21-8-5-18(6-9-21)27(29,30)31)26-32-14-13-22(34-26)17-3-2-4-19(28)15-17/h2-6,8-9,13-15,20H,7,10-12,16H2,1H3,(H,33,36)(H,38,39)
InChIKeyGPWJQGPYDQHUFW-UHFFFAOYSA-N
MW594.97 g/mol
LogP5.19
Rot. Bonds13

About 4-[[4-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-4-oxobutanoyl]amino]-5-methylperoxypentanoic acid

4-[[4-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-4-oxobutanoyl]amino]-5-methylperoxypentanoic acid (PubChem CID 89226153) has the molecular formula C27H26ClF3N4O6 and a molecular weight of 594.97 g/mol. Its IUPAC name is 4-[[4-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-4-oxobutanoyl]amino]-5-methylperoxypentanoic acid.

Molecular Properties

Compound Name4-[[4-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-4-oxobutanoyl]amino]-5-methylperoxypentanoic acid
PubChem CID89226153
Molecular FormulaC27H26ClF3N4O6
Molecular Weight594.97 g/mol
Exact Mass594.15
IUPAC Name4-[[4-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-4-oxobutanoyl]amino]-5-methylperoxypentanoic acid
SMILESCOOCC(CCC(=O)O)NC(=O)CCC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C27H26ClF3N4O6/c1-40-41-16-20(7-12-25(38)39)33-23(36)10-11-24(37)35(21-8-5-18(6-9-21)27(29,30)31)26-32-14-13-22(34-26)17-3-2-4-19(28)15-17/h2-6,8-9,13-15,20H,7,10-12,16H2,1H3,(H,33,36)(H,38,39)
InChIKeyGPWJQGPYDQHUFW-UHFFFAOYSA-N
XLogP5.19
TPSA130.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.97
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-chlorophenyl)pyrimidin-2-yl]-2-(2-methoxyethoxy)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 71051052
2-aminoethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 71051144
3-(2-aminopropanoylamino)propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 71051049
2-(4-methylpiperazin-1-yl)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 71051085
N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 71051089
4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 157195615
methyl (2S)-4-methyl-2-[[4-oxo-4-(N-phenylanilino)butanoyl]amino]pentanoate
CID 7315877
methyl (2R)-4-methyl-2-[[4-oxo-4-(N-phenylanilino)butanoyl]amino]pentanoate
CID 7315878
2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]oxyethyl-trimethylazanium iodide
CID 162457284
4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903
3-[[4-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid
CID 84610487
2-(3-chloro-N-[2-oxo-2-(pentan-2-ylamino)ethyl]anilino)acetic acid
CID 60833216

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-4-oxobutanoyl]amino]-5-methylperoxypentanoic acid?
The IUPAC name of 4-[[4-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-4-oxobutanoyl]amino]-5-methylperoxypentanoic acid (CID 89226153) is 4-[[4-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-4-oxobutanoyl]amino]-5-methylperoxypentanoic acid.
What is the SMILES notation for 4-[[4-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-4-oxobutanoyl]amino]-5-methylperoxypentanoic acid?
The canonical SMILES for 4-[[4-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-4-oxobutanoyl]amino]-5-methylperoxypentanoic acid is COOCC(CCC(=O)O)NC(=O)CCC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 4-[[4-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-4-oxobutanoyl]amino]-5-methylperoxypentanoic acid?
The InChIKey is GPWJQGPYDQHUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O6/c1-40-41-16-20(7-12-25(38)39)33-23(36)10-11-24(37)35(21-8-5-18(6-9-21)27(29,30)31)26-32-14-13-22(34-26)17-3-2-4-19(28)15-17/h2-6,8-9,13-15,20H,7,10-12,16H2,1H3,(H,33,36)(H,38,39).
What are the key properties of 4-[[4-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-4-oxobutanoyl]amino]-5-methylperoxypentanoic acid?
4-[[4-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-4-oxobutanoyl]amino]-5-methylperoxypentanoic acid has a molecular weight of 594.97 g/mol, XLogP of 5.19, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-4-oxobutanoyl]amino]-5-methylperoxypentanoic acid is sourced from PubChem (CID 89226153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).