ethyl 4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1H-pyrrole-2-carboxylate

C15H12F4N2O3 — CID 166482851

IUPACethyl 4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c[nH]1
InChIInChI=1S/C15H12F4N2O3/c1-2-24-14(23)12-6-11(7-20-12)21-13(22)8-3-9(15(17,18)19)5-10(16)4-8/h3-7,20H,2H2,1H3,(H,21,22)
InChIKeyBHQSIKLZJYFFLY-UHFFFAOYSA-N
MW344.26 g/mol
LogP3.60
Rot. Bonds4

About ethyl 4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1H-pyrrole-2-carboxylate

ethyl 4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1H-pyrrole-2-carboxylate (PubChem CID 166482851) has the molecular formula C15H12F4N2O3 and a molecular weight of 344.26 g/mol. Its IUPAC name is ethyl 4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1H-pyrrole-2-carboxylate
PubChem CID166482851
Molecular FormulaC15H12F4N2O3
Molecular Weight344.26 g/mol
Exact Mass344.08
IUPAC Nameethyl 4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c[nH]1
InChIInChI=1S/C15H12F4N2O3/c1-2-24-14(23)12-6-11(7-20-12)21-13(22)8-3-9(15(17,18)19)5-10(16)4-8/h3-7,20H,2H2,1H3,(H,21,22)
InChIKeyBHQSIKLZJYFFLY-UHFFFAOYSA-N
XLogP3.60
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1H-pyrrole-2-carboxylate (CID 166482851) is ethyl 4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c[nH]1.
What is the InChIKey of ethyl 4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1H-pyrrole-2-carboxylate?
The InChIKey is BHQSIKLZJYFFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N2O3/c1-2-24-14(23)12-6-11(7-20-12)21-13(22)8-3-9(15(17,18)19)5-10(16)4-8/h3-7,20H,2H2,1H3,(H,21,22).
What are the key properties of ethyl 4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1H-pyrrole-2-carboxylate?
ethyl 4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1H-pyrrole-2-carboxylate has a molecular weight of 344.26 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166482851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).