methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate

C15H12F4N2O4 — CID 4622393

IUPACmethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)C1(NC(=O)c1ccccc1F)C(F)(F)F
InChIInChI=1S/C15H12F4N2O4/c1-7-10(12(23)25-2)14(13(24)20-7,15(17,18)19)21-11(22)8-5-3-4-6-9(8)16/h3-6H,1-2H3,(H,20,24)(H,21,22)
InChIKeyQEVIVYMOLANIDP-UHFFFAOYSA-N
MW360.26 g/mol
LogP1.43
Rot. Bonds3

About methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate

methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (PubChem CID 4622393) has the molecular formula C15H12F4N2O4 and a molecular weight of 360.26 g/mol. Its IUPAC name is methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
PubChem CID4622393
Molecular FormulaC15H12F4N2O4
Molecular Weight360.26 g/mol
Exact Mass360.07
IUPAC Namemethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)C1(NC(=O)c1ccccc1F)C(F)(F)F
InChIInChI=1S/C15H12F4N2O4/c1-7-10(12(23)25-2)14(13(24)20-7,15(17,18)19)21-11(22)8-5-3-4-6-9(8)16/h3-6H,1-2H3,(H,20,24)(H,21,22)
InChIKeyQEVIVYMOLANIDP-UHFFFAOYSA-N
XLogP1.43
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (CID 4622393) is methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is COC(=O)C1=C(C)NC(=O)C1(NC(=O)c1ccccc1F)C(F)(F)F.
What is the InChIKey of methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The InChIKey is QEVIVYMOLANIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N2O4/c1-7-10(12(23)25-2)14(13(24)20-7,15(17,18)19)21-11(22)8-5-3-4-6-9(8)16/h3-6H,1-2H3,(H,20,24)(H,21,22).
What are the key properties of methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate has a molecular weight of 360.26 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 4622393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).