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

C23H19ClF3N3O4 — CID 71198141

IUPACmethyl 3-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]propanoate
SMILESCOC(=O)CCOCC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H19ClF3N3O4/c1-33-21(32)10-12-34-14-20(31)30(18-7-5-16(6-8-18)23(25,26)27)22-28-11-9-19(29-22)15-3-2-4-17(24)13-15/h2-9,11,13H,10,12,14H2,1H3
InChIKeyOKDGATJZCSLLBD-UHFFFAOYSA-N
MW493.87 g/mol
LogP5.06
Rot. Bonds8

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

methyl 3-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]propanoate (PubChem CID 71198141) has the molecular formula C23H19ClF3N3O4 and a molecular weight of 493.87 g/mol. Its IUPAC name is methyl 3-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]propanoate
PubChem CID71198141
Molecular FormulaC23H19ClF3N3O4
Molecular Weight493.87 g/mol
Exact Mass493.10
IUPAC Namemethyl 3-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]propanoate
SMILESCOC(=O)CCOCC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H19ClF3N3O4/c1-33-21(32)10-12-34-14-20(31)30(18-7-5-16(6-8-18)23(25,26)27)22-28-11-9-19(29-22)15-3-2-4-17(24)13-15/h2-9,11,13H,10,12,14H2,1H3
InChIKeyOKDGATJZCSLLBD-UHFFFAOYSA-N
XLogP5.06
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.87
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]propanoate?
The IUPAC name of methyl 3-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]propanoate (CID 71198141) is methyl 3-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]propanoate.
What is the SMILES notation for methyl 3-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]propanoate?
The canonical SMILES for methyl 3-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]propanoate is COC(=O)CCOCC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1.
What is the InChIKey of methyl 3-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]propanoate?
The InChIKey is OKDGATJZCSLLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O4/c1-33-21(32)10-12-34-14-20(31)30(18-7-5-16(6-8-18)23(25,26)27)22-28-11-9-19(29-22)15-3-2-4-17(24)13-15/h2-9,11,13H,10,12,14H2,1H3.
What are the key properties of methyl 3-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]propanoate?
methyl 3-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]propanoate has a molecular weight of 493.87 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]propanoate is sourced from PubChem (CID 71198141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).