methyl 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-5-methyl-2H-pyrrole-1-carboxylate

C16H16F4N2O3 — CID 5459677

IUPACmethyl 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-5-methyl-2H-pyrrole-1-carboxylate
SMILESCOC(=O)N1CC=CC1(C)C(=O)NCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H16F4N2O3/c1-15(4-3-5-22(15)14(24)25-2)13(23)21-9-10-6-11(16(18,19)20)8-12(17)7-10/h3-4,6-8H,5,9H2,1-2H3,(H,21,23)
InChIKeyCJPYQWRKBOACCR-UHFFFAOYSA-N
MW360.31 g/mol
LogP2.86
Rot. Bonds3

About methyl 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-5-methyl-2H-pyrrole-1-carboxylate

methyl 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-5-methyl-2H-pyrrole-1-carboxylate (PubChem CID 5459677) has the molecular formula C16H16F4N2O3 and a molecular weight of 360.31 g/mol. Its IUPAC name is methyl 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-5-methyl-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-5-methyl-2H-pyrrole-1-carboxylate
PubChem CID5459677
Molecular FormulaC16H16F4N2O3
Molecular Weight360.31 g/mol
Exact Mass360.11
IUPAC Namemethyl 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-5-methyl-2H-pyrrole-1-carboxylate
SMILESCOC(=O)N1CC=CC1(C)C(=O)NCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H16F4N2O3/c1-15(4-3-5-22(15)14(24)25-2)13(23)21-9-10-6-11(16(18,19)20)8-12(17)7-10/h3-4,6-8H,5,9H2,1-2H3,(H,21,23)
InChIKeyCJPYQWRKBOACCR-UHFFFAOYSA-N
XLogP2.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-5-methyl-2H-pyrrole-1-carboxylate?
The IUPAC name of methyl 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-5-methyl-2H-pyrrole-1-carboxylate (CID 5459677) is methyl 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-5-methyl-2H-pyrrole-1-carboxylate.
What is the SMILES notation for methyl 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-5-methyl-2H-pyrrole-1-carboxylate?
The canonical SMILES for methyl 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-5-methyl-2H-pyrrole-1-carboxylate is COC(=O)N1CC=CC1(C)C(=O)NCc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-5-methyl-2H-pyrrole-1-carboxylate?
The InChIKey is CJPYQWRKBOACCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N2O3/c1-15(4-3-5-22(15)14(24)25-2)13(23)21-9-10-6-11(16(18,19)20)8-12(17)7-10/h3-4,6-8H,5,9H2,1-2H3,(H,21,23).
What are the key properties of methyl 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-5-methyl-2H-pyrrole-1-carboxylate?
methyl 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-5-methyl-2H-pyrrole-1-carboxylate has a molecular weight of 360.31 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-5-methyl-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 5459677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).