methyl 4-[[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]imidazolidin-1-yl]methyl]benzoate

C18H16F3N3O3 — CID 3994661

IUPACmethyl 4-[[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]imidazolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(c3ccc(C(F)(F)F)cn3)C2=O)cc1
InChIInChI=1S/C18H16F3N3O3/c1-27-16(25)13-4-2-12(3-5-13)11-23-8-9-24(17(23)26)15-7-6-14(10-22-15)18(19,20)21/h2-7,10H,8-9,11H2,1H3
InChIKeyFLYRWYJNLRZLKZ-UHFFFAOYSA-N
MW379.34 g/mol
LogP3.33
Rot. Bonds4

About methyl 4-[[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]imidazolidin-1-yl]methyl]benzoate

methyl 4-[[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]imidazolidin-1-yl]methyl]benzoate (PubChem CID 3994661) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is methyl 4-[[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]imidazolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]imidazolidin-1-yl]methyl]benzoate
PubChem CID3994661
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Namemethyl 4-[[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]imidazolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(c3ccc(C(F)(F)F)cn3)C2=O)cc1
InChIInChI=1S/C18H16F3N3O3/c1-27-16(25)13-4-2-12(3-5-13)11-23-8-9-24(17(23)26)15-7-6-14(10-22-15)18(19,20)21/h2-7,10H,8-9,11H2,1H3
InChIKeyFLYRWYJNLRZLKZ-UHFFFAOYSA-N
XLogP3.33
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]imidazolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]imidazolidin-1-yl]methyl]benzoate (CID 3994661) is methyl 4-[[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]imidazolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]imidazolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]imidazolidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCN(c3ccc(C(F)(F)F)cn3)C2=O)cc1.
What is the InChIKey of methyl 4-[[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]imidazolidin-1-yl]methyl]benzoate?
The InChIKey is FLYRWYJNLRZLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c1-27-16(25)13-4-2-12(3-5-13)11-23-8-9-24(17(23)26)15-7-6-14(10-22-15)18(19,20)21/h2-7,10H,8-9,11H2,1H3.
What are the key properties of methyl 4-[[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]imidazolidin-1-yl]methyl]benzoate?
methyl 4-[[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]imidazolidin-1-yl]methyl]benzoate has a molecular weight of 379.34 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]imidazolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 3994661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).