2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid

C21H16ClF3N4O4 — CID 71047786

IUPAC2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid
SMILESNC(COC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1)C(=O)O
InChIInChI=1S/C21H16ClF3N4O4/c22-14-3-1-2-12(10-14)17-8-9-27-19(28-17)29(20(32)33-11-16(26)18(30)31)15-6-4-13(5-7-15)21(23,24)25/h1-10,16H,11,26H2,(H,30,31)
InChIKeyILOHBRHPZNHXJE-UHFFFAOYSA-N
MW480.83 g/mol
LogP4.50
Rot. Bonds6

About 2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid

2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid (PubChem CID 71047786) has the molecular formula C21H16ClF3N4O4 and a molecular weight of 480.83 g/mol. Its IUPAC name is 2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid
PubChem CID71047786
Molecular FormulaC21H16ClF3N4O4
Molecular Weight480.83 g/mol
Exact Mass480.08
IUPAC Name2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid
SMILESNC(COC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1)C(=O)O
InChIInChI=1S/C21H16ClF3N4O4/c22-14-3-1-2-12(10-14)17-8-9-27-19(28-17)29(20(32)33-11-16(26)18(30)31)15-6-4-13(5-7-15)21(23,24)25/h1-10,16H,11,26H2,(H,30,31)
InChIKeyILOHBRHPZNHXJE-UHFFFAOYSA-N
XLogP4.50
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.83
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-(4-chlorophenyl)-N-(4-pyrimidin-4-ylphenyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 117074792
[4-(3-Chloro-phenyl)-pyrimidin-2-yl]-(4-trifluoromethyl-phenyl)-carbamic acid 2-[(2-hydroxy-ethyl)-methyl-amino]-ethyl ester
CID 9848609
3-[[7-(3-chloropyridin-2-yl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid
CID 11443300
3-[[(2R)-2-aminopropanoyl]amino]propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 16124548
3-[[4-(3-Chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate
CID 59841813
2-[[(2S)-2-aminopropanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 59841814
2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 59841815
(2S)-2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid
CID 59841816
2-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxyethyl (2S)-2-aminopropanoate
CID 59841817
2-[[4-(3-Chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxyethyl 2-aminopropanoate
CID 59841818
2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 59841819
3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl (2S)-2-aminopropanoate
CID 59841820

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid?
The IUPAC name of 2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid (CID 71047786) is 2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid.
What is the SMILES notation for 2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid?
The canonical SMILES for 2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid is NC(COC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1)C(=O)O.
What is the InChIKey of 2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid?
The InChIKey is ILOHBRHPZNHXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O4/c22-14-3-1-2-12(10-14)17-8-9-27-19(28-17)29(20(32)33-11-16(26)18(30)31)15-6-4-13(5-7-15)21(23,24)25/h1-10,16H,11,26H2,(H,30,31).
What are the key properties of 2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid?
2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid has a molecular weight of 480.83 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid is sourced from PubChem (CID 71047786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).