methyl 1-methyl-4-[(2,4,6-trifluorobenzoyl)amino]pyrrole-2-carboxylate

C14H11F3N2O3 — CID 75376809

IUPACmethyl 1-methyl-4-[(2,4,6-trifluorobenzoyl)amino]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2c(F)cc(F)cc2F)cn1C
InChIInChI=1S/C14H11F3N2O3/c1-19-6-8(5-11(19)14(21)22-2)18-13(20)12-9(16)3-7(15)4-10(12)17/h3-6H,1-2H3,(H,18,20)
InChIKeyQBUPJGFJYSSQKX-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.48
Rot. Bonds3

About methyl 1-methyl-4-[(2,4,6-trifluorobenzoyl)amino]pyrrole-2-carboxylate

methyl 1-methyl-4-[(2,4,6-trifluorobenzoyl)amino]pyrrole-2-carboxylate (PubChem CID 75376809) has the molecular formula C14H11F3N2O3 and a molecular weight of 312.25 g/mol. Its IUPAC name is methyl 1-methyl-4-[(2,4,6-trifluorobenzoyl)amino]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[(2,4,6-trifluorobenzoyl)amino]pyrrole-2-carboxylate
PubChem CID75376809
Molecular FormulaC14H11F3N2O3
Molecular Weight312.25 g/mol
Exact Mass312.07
IUPAC Namemethyl 1-methyl-4-[(2,4,6-trifluorobenzoyl)amino]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2c(F)cc(F)cc2F)cn1C
InChIInChI=1S/C14H11F3N2O3/c1-19-6-8(5-11(19)14(21)22-2)18-13(20)12-9(16)3-7(15)4-10(12)17/h3-6H,1-2H3,(H,18,20)
InChIKeyQBUPJGFJYSSQKX-UHFFFAOYSA-N
XLogP2.48
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[(2,4,6-trifluorobenzoyl)amino]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-methyl-4-[(2,4,6-trifluorobenzoyl)amino]pyrrole-2-carboxylate (CID 75376809) is methyl 1-methyl-4-[(2,4,6-trifluorobenzoyl)amino]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[(2,4,6-trifluorobenzoyl)amino]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[(2,4,6-trifluorobenzoyl)amino]pyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)c2c(F)cc(F)cc2F)cn1C.
What is the InChIKey of methyl 1-methyl-4-[(2,4,6-trifluorobenzoyl)amino]pyrrole-2-carboxylate?
The InChIKey is QBUPJGFJYSSQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3/c1-19-6-8(5-11(19)14(21)22-2)18-13(20)12-9(16)3-7(15)4-10(12)17/h3-6H,1-2H3,(H,18,20).
What are the key properties of methyl 1-methyl-4-[(2,4,6-trifluorobenzoyl)amino]pyrrole-2-carboxylate?
methyl 1-methyl-4-[(2,4,6-trifluorobenzoyl)amino]pyrrole-2-carboxylate has a molecular weight of 312.25 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[(2,4,6-trifluorobenzoyl)amino]pyrrole-2-carboxylate is sourced from PubChem (CID 75376809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).