methyl 2-methyl-5-[[4-(trifluoromethyl)pyridine-3-carbonyl]carbamoyl]-1H-pyrrole-3-carboxylate

C15H12F3N3O4 — CID 123690343

IUPACmethyl 2-methyl-5-[[4-(trifluoromethyl)pyridine-3-carbonyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(C(=O)NC(=O)c2cnccc2C(F)(F)F)[nH]c1C
InChIInChI=1S/C15H12F3N3O4/c1-7-8(14(24)25-2)5-11(20-7)13(23)21-12(22)9-6-19-4-3-10(9)15(16,17)18/h3-6,20H,1-2H3,(H,21,22,23)
InChIKeyLFMVKBPQWBOODJ-UHFFFAOYSA-N
MW355.27 g/mol
LogP2.09
Rot. Bonds3

About methyl 2-methyl-5-[[4-(trifluoromethyl)pyridine-3-carbonyl]carbamoyl]-1H-pyrrole-3-carboxylate

methyl 2-methyl-5-[[4-(trifluoromethyl)pyridine-3-carbonyl]carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 123690343) has the molecular formula C15H12F3N3O4 and a molecular weight of 355.27 g/mol. Its IUPAC name is methyl 2-methyl-5-[[4-(trifluoromethyl)pyridine-3-carbonyl]carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[4-(trifluoromethyl)pyridine-3-carbonyl]carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID123690343
Molecular FormulaC15H12F3N3O4
Molecular Weight355.27 g/mol
Exact Mass355.08
IUPAC Namemethyl 2-methyl-5-[[4-(trifluoromethyl)pyridine-3-carbonyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(C(=O)NC(=O)c2cnccc2C(F)(F)F)[nH]c1C
InChIInChI=1S/C15H12F3N3O4/c1-7-8(14(24)25-2)5-11(20-7)13(23)21-12(22)9-6-19-4-3-10(9)15(16,17)18/h3-6,20H,1-2H3,(H,21,22,23)
InChIKeyLFMVKBPQWBOODJ-UHFFFAOYSA-N
XLogP2.09
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[4-(trifluoromethyl)pyridine-3-carbonyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[[4-(trifluoromethyl)pyridine-3-carbonyl]carbamoyl]-1H-pyrrole-3-carboxylate (CID 123690343) is methyl 2-methyl-5-[[4-(trifluoromethyl)pyridine-3-carbonyl]carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[[4-(trifluoromethyl)pyridine-3-carbonyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[[4-(trifluoromethyl)pyridine-3-carbonyl]carbamoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1cc(C(=O)NC(=O)c2cnccc2C(F)(F)F)[nH]c1C.
What is the InChIKey of methyl 2-methyl-5-[[4-(trifluoromethyl)pyridine-3-carbonyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is LFMVKBPQWBOODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O4/c1-7-8(14(24)25-2)5-11(20-7)13(23)21-12(22)9-6-19-4-3-10(9)15(16,17)18/h3-6,20H,1-2H3,(H,21,22,23).
What are the key properties of methyl 2-methyl-5-[[4-(trifluoromethyl)pyridine-3-carbonyl]carbamoyl]-1H-pyrrole-3-carboxylate?
methyl 2-methyl-5-[[4-(trifluoromethyl)pyridine-3-carbonyl]carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 355.27 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[4-(trifluoromethyl)pyridine-3-carbonyl]carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 123690343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).