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

C25H22ClF3N4O5 — CID 143433937

IUPACmethyl 2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate
SMILESCOC(=O)C(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)
InChIKeyZEXSGKJMLBRLDC-UHFFFAOYSA-N
MW550.92 g/mol
LogP4.17
Rot. Bonds9

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

methyl 2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate (PubChem CID 143433937) has the molecular formula C25H22ClF3N4O5 and a molecular weight of 550.92 g/mol. Its IUPAC name is methyl 2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate
PubChem CID143433937
Molecular FormulaC25H22ClF3N4O5
Molecular Weight550.92 g/mol
Exact Mass550.12
IUPAC Namemethyl 2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate
SMILESCOC(=O)C(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)
InChIKeyZEXSGKJMLBRLDC-UHFFFAOYSA-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 2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate?
The IUPAC name of methyl 2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate (CID 143433937) is methyl 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 2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate?
The canonical SMILES for methyl 2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate is COC(=O)C(C)NC(=O)COCC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1.
What is the InChIKey of methyl 2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate?
The InChIKey is ZEXSGKJMLBRLDC-UHFFFAOYSA-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).
What are the key properties of methyl 2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate?
methyl 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 2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate is sourced from PubChem (CID 143433937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).