ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate

C16H16F3N3O4 — CID 59363501

IUPACethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cn1C
InChIInChI=1S/C16H16F3N3O4/c1-3-25-14(23)13-8-11(9-22(13)2)21-15(24)20-10-4-6-12(7-5-10)26-16(17,18)19/h4-9H,3H2,1-2H3,(H2,20,21,24)
InChIKeyFOJSMLUSGLPFPR-UHFFFAOYSA-N
MW371.32 g/mol
LogP3.74
Rot. Bonds5

About ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate

ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate (PubChem CID 59363501) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate
PubChem CID59363501
Molecular FormulaC16H16F3N3O4
Molecular Weight371.32 g/mol
Exact Mass371.11
IUPAC Nameethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cn1C
InChIInChI=1S/C16H16F3N3O4/c1-3-25-14(23)13-8-11(9-22(13)2)21-15(24)20-10-4-6-12(7-5-10)26-16(17,18)19/h4-9H,3H2,1-2H3,(H2,20,21,24)
InChIKeyFOJSMLUSGLPFPR-UHFFFAOYSA-N
XLogP3.74
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate (CID 59363501) is ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate is CCOC(=O)c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cn1C.
What is the InChIKey of ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate?
The InChIKey is FOJSMLUSGLPFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4/c1-3-25-14(23)13-8-11(9-22(13)2)21-15(24)20-10-4-6-12(7-5-10)26-16(17,18)19/h4-9H,3H2,1-2H3,(H2,20,21,24).
What are the key properties of ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate?
ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate has a molecular weight of 371.32 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylate is sourced from PubChem (CID 59363501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).