methyl 2,4-dimethyl-5-[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]-1H-pyrrole-3-carboxylate

C18H17F3N2O6 — CID 9114589

IUPACmethyl 2,4-dimethyl-5-[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)c1C
InChIInChI=1S/C18H17F3N2O6/c1-9-15(17(27)28-3)10(2)22-16(9)12(24)8-29-14(26)7-23-6-11(18(19,20)21)4-5-13(23)25/h4-6,22H,7-8H2,1-3H3
InChIKeyPNMIVOXPMTUXDT-UHFFFAOYSA-N
MW414.34 g/mol
LogP2.02
Rot. Bonds6

About methyl 2,4-dimethyl-5-[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]-1H-pyrrole-3-carboxylate (PubChem CID 9114589) has the molecular formula C18H17F3N2O6 and a molecular weight of 414.34 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]-1H-pyrrole-3-carboxylate
PubChem CID9114589
Molecular FormulaC18H17F3N2O6
Molecular Weight414.34 g/mol
Exact Mass414.10
IUPAC Namemethyl 2,4-dimethyl-5-[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)c1C
InChIInChI=1S/C18H17F3N2O6/c1-9-15(17(27)28-3)10(2)22-16(9)12(24)8-29-14(26)7-23-6-11(18(19,20)21)4-5-13(23)25/h4-6,22H,7-8H2,1-3H3
InChIKeyPNMIVOXPMTUXDT-UHFFFAOYSA-N
XLogP2.02
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]-1H-pyrrole-3-carboxylate (CID 9114589) is methyl 2,4-dimethyl-5-[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is PNMIVOXPMTUXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O6/c1-9-15(17(27)28-3)10(2)22-16(9)12(24)8-29-14(26)7-23-6-11(18(19,20)21)4-5-13(23)25/h4-6,22H,7-8H2,1-3H3.
What are the key properties of methyl 2,4-dimethyl-5-[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 414.34 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 9114589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).