methyl 3-(4-fluorophenyl)-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate

C18H16F4N2O4 — CID 55995564

IUPACmethyl 3-(4-fluorophenyl)-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)Cn1cccc(C(F)(F)F)c1=O)c1ccc(F)cc1
InChIInChI=1S/C18H16F4N2O4/c1-28-16(26)9-14(11-4-6-12(19)7-5-11)23-15(25)10-24-8-2-3-13(17(24)27)18(20,21)22/h2-8,14H,9-10H2,1H3,(H,23,25)
InChIKeyDRYTWBNHQLTIAD-UHFFFAOYSA-N
MW400.33 g/mol
LogP2.43
Rot. Bonds6

About methyl 3-(4-fluorophenyl)-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate

methyl 3-(4-fluorophenyl)-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate (PubChem CID 55995564) has the molecular formula C18H16F4N2O4 and a molecular weight of 400.33 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate
PubChem CID55995564
Molecular FormulaC18H16F4N2O4
Molecular Weight400.33 g/mol
Exact Mass400.10
IUPAC Namemethyl 3-(4-fluorophenyl)-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)Cn1cccc(C(F)(F)F)c1=O)c1ccc(F)cc1
InChIInChI=1S/C18H16F4N2O4/c1-28-16(26)9-14(11-4-6-12(19)7-5-11)23-15(25)10-24-8-2-3-13(17(24)27)18(20,21)22/h2-8,14H,9-10H2,1H3,(H,23,25)
InChIKeyDRYTWBNHQLTIAD-UHFFFAOYSA-N
XLogP2.43
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate?
The IUPAC name of methyl 3-(4-fluorophenyl)-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate (CID 55995564) is methyl 3-(4-fluorophenyl)-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate is COC(=O)CC(NC(=O)Cn1cccc(C(F)(F)F)c1=O)c1ccc(F)cc1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate?
The InChIKey is DRYTWBNHQLTIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O4/c1-28-16(26)9-14(11-4-6-12(19)7-5-11)23-15(25)10-24-8-2-3-13(17(24)27)18(20,21)22/h2-8,14H,9-10H2,1H3,(H,23,25).
What are the key properties of methyl 3-(4-fluorophenyl)-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate?
methyl 3-(4-fluorophenyl)-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate has a molecular weight of 400.33 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate is sourced from PubChem (CID 55995564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).