2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid

C24H20ClF3N4O5 — CID 71051151

IUPAC2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid
SMILESCC(NC(=O)COCC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1)C(=O)O
InChIInChI=1S/C24H20ClF3N4O5/c1-14(22(35)36)30-20(33)12-37-13-21(34)32(18-7-5-16(6-8-18)24(26,27)28)23-29-10-9-19(31-23)15-3-2-4-17(25)11-15/h2-11,14H,12-13H2,1H3,(H,30,33)(H,35,36)
InChIKeyOTSMXDKVTFPJLG-UHFFFAOYSA-N
MW536.89 g/mol
LogP4.09
Rot. Bonds9

About 2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid

2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid (PubChem CID 71051151) has the molecular formula C24H20ClF3N4O5 and a molecular weight of 536.89 g/mol. Its IUPAC name is 2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid
PubChem CID71051151
Molecular FormulaC24H20ClF3N4O5
Molecular Weight536.89 g/mol
Exact Mass536.11
IUPAC Name2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid
SMILESCC(NC(=O)COCC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1)C(=O)O
InChIInChI=1S/C24H20ClF3N4O5/c1-14(22(35)36)30-20(33)12-37-13-21(34)32(18-7-5-16(6-8-18)24(26,27)28)23-29-10-9-19(31-23)15-3-2-4-17(25)11-15/h2-11,14H,12-13H2,1H3,(H,30,33)(H,35,36)
InChIKeyOTSMXDKVTFPJLG-UHFFFAOYSA-N
XLogP4.09
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.89
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-N-((S)-1-(2-chlorophenyl)-2-((3,3-difluorocyclobutyl)amino)-2-oxoethyl)-N-(3-fluorophenyl)-5-oxo-4-(pyrimidin-2-yl)morpholine-3-carboxamide
CID 86690600
ethyl 2-[(4S)-4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-3-(4-cyanopyrimidin-2-yl)-2-oxoimidazolidin-1-yl]acetate
CID 89699500
(3S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-4-pyrimidin-2-ylmorpholine-3-carboxamide
CID 89707849
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
N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide
CID 11755384
3-[[(2R)-2-aminopropanoyl]amino]propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 16124548
N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide
CID 24872265
N-[(2S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide
CID 57911824
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid (CID 71051151) is 2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid is CC(NC(=O)COCC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1)C(=O)O.
What is the InChIKey of 2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid?
The InChIKey is OTSMXDKVTFPJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O5/c1-14(22(35)36)30-20(33)12-37-13-21(34)32(18-7-5-16(6-8-18)24(26,27)28)23-29-10-9-19(31-23)15-3-2-4-17(25)11-15/h2-11,14H,12-13H2,1H3,(H,30,33)(H,35,36).
What are the key properties of 2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid?
2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid has a molecular weight of 536.89 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid is sourced from PubChem (CID 71051151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).