methyl (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate

C25H22ClF3N4O5 — CID 143433950

IUPACmethyl (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)COCC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C25H22ClF3N4O5/c1-15(23(36)37-2)31-21(34)13-38-14-22(35)33(19-8-6-17(7-9-19)25(27,28)29)24-30-11-10-20(32-24)16-4-3-5-18(26)12-16/h3-12,15H,13-14H2,1-2H3,(H,31,34)/t15-/m0/s1
InChIKeyZEXSGKJMLBRLDC-HNNXBMFYSA-N
MW550.92 g/mol
LogP4.17
Rot. Bonds9

About methyl (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate

methyl (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate (PubChem CID 143433950) has the molecular formula C25H22ClF3N4O5 and a molecular weight of 550.92 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate
PubChem CID143433950
Molecular FormulaC25H22ClF3N4O5
Molecular Weight550.92 g/mol
Exact Mass550.12
IUPAC Namemethyl (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)COCC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C25H22ClF3N4O5/c1-15(23(36)37-2)31-21(34)13-38-14-22(35)33(19-8-6-17(7-9-19)25(27,28)29)24-30-11-10-20(32-24)16-4-3-5-18(26)12-16/h3-12,15H,13-14H2,1-2H3,(H,31,34)/t15-/m0/s1
InChIKeyZEXSGKJMLBRLDC-HNNXBMFYSA-N
XLogP4.17
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.92
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
CID 44413058
[(2S)-2-(4-chloro-3-fluorophenyl)-2-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl] 2-amino-2-methylpropanoate
CID 84973115
(S)-N-((R)-1-(2-chlorophenyl)-2-(3,3-difluorocyclobutylamino)-2-oxoethyl)-N-(3-fluorophenyl)-2-oxo-3-(pyrimidin-2-yl)oxazolidine-4-carboxamide
CID 86690596
(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
(4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-3-pyrimidin-2-yl-1,3-oxazolidine-4-carboxamide
CID 89699725
(4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-oxo-3-pyrimidin-2-yl-1,3-oxazolidine-4-carboxamide
CID 89699850
(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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate (CID 143433950) is methyl (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)COCC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1.
What is the InChIKey of methyl (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate?
The InChIKey is ZEXSGKJMLBRLDC-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O5/c1-15(23(36)37-2)31-21(34)13-38-14-22(35)33(19-8-6-17(7-9-19)25(27,28)29)24-30-11-10-20(32-24)16-4-3-5-18(26)12-16/h3-12,15H,13-14H2,1-2H3,(H,31,34)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate?
methyl (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate has a molecular weight of 550.92 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate is sourced from PubChem (CID 143433950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).