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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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).