tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]pyrrole-1-carboxylate

C17H16F4N2O3 — CID 141457644

IUPACtert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(NC(=O)c2ccc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C17H16F4N2O3/c1-16(2,3)26-15(25)23-7-6-11(9-23)22-14(24)12-5-4-10(18)8-13(12)17(19,20)21/h4-9H,1-3H3,(H,22,24)
InChIKeyGLJNBXPXXXQBPA-UHFFFAOYSA-N
MW372.32 g/mol
LogP4.68
Rot. Bonds2

About tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]pyrrole-1-carboxylate

tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]pyrrole-1-carboxylate (PubChem CID 141457644) has the molecular formula C17H16F4N2O3 and a molecular weight of 372.32 g/mol. Its IUPAC name is tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]pyrrole-1-carboxylate
PubChem CID141457644
Molecular FormulaC17H16F4N2O3
Molecular Weight372.32 g/mol
Exact Mass372.11
IUPAC Nametert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(NC(=O)c2ccc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C17H16F4N2O3/c1-16(2,3)26-15(25)23-7-6-11(9-23)22-14(24)12-5-4-10(18)8-13(12)17(19,20)21/h4-9H,1-3H3,(H,22,24)
InChIKeyGLJNBXPXXXQBPA-UHFFFAOYSA-N
XLogP4.68
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]pyrrole-1-carboxylate (CID 141457644) is tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1ccc(NC(=O)c2ccc(F)cc2C(F)(F)F)c1.
What is the InChIKey of tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]pyrrole-1-carboxylate?
The InChIKey is GLJNBXPXXXQBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N2O3/c1-16(2,3)26-15(25)23-7-6-11(9-23)22-14(24)12-5-4-10(18)8-13(12)17(19,20)21/h4-9H,1-3H3,(H,22,24).
What are the key properties of tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]pyrrole-1-carboxylate?
tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]pyrrole-1-carboxylate has a molecular weight of 372.32 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]pyrrole-1-carboxylate is sourced from PubChem (CID 141457644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).