ethyl 4-(2-amino-2-oxoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate

C16H15F3N2O3 — CID 58271061

IUPACethyl 4-(2-amino-2-oxoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(C(F)(F)F)cc2)cc1CC(N)=O
InChIInChI=1S/C16H15F3N2O3/c1-2-24-15(23)13-9-21(8-10(13)7-14(20)22)12-5-3-11(4-6-12)16(17,18)19/h3-6,8-9H,2,7H2,1H3,(H2,20,22)
InChIKeyIHGURRJTGQNFFY-UHFFFAOYSA-N
MW340.30 g/mol
LogP2.70
Rot. Bonds5

About ethyl 4-(2-amino-2-oxoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate

ethyl 4-(2-amino-2-oxoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate (PubChem CID 58271061) has the molecular formula C16H15F3N2O3 and a molecular weight of 340.30 g/mol. Its IUPAC name is ethyl 4-(2-amino-2-oxoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-amino-2-oxoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
PubChem CID58271061
Molecular FormulaC16H15F3N2O3
Molecular Weight340.30 g/mol
Exact Mass340.10
IUPAC Nameethyl 4-(2-amino-2-oxoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(C(F)(F)F)cc2)cc1CC(N)=O
InChIInChI=1S/C16H15F3N2O3/c1-2-24-15(23)13-9-21(8-10(13)7-14(20)22)12-5-3-11(4-6-12)16(17,18)19/h3-6,8-9H,2,7H2,1H3,(H2,20,22)
InChIKeyIHGURRJTGQNFFY-UHFFFAOYSA-N
XLogP2.70
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate
CID 134644955
ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazole-4-carboxylate
CID 67840056
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237
ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
CID 134624138
ethyl 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate
CID 134644302
ethyl 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate
CID 134644303
ethyl 1-[4-ethoxycarbonyl-3-(methoxymethoxy)phenyl]-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 59477795
ethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate
CID 57435117
ethyl 2-(dibromomethyl)-4-(trifluoromethyl)benzoate
CID 69434080

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-2-oxoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(2-amino-2-oxoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate (CID 58271061) is ethyl 4-(2-amino-2-oxoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-amino-2-oxoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(2-amino-2-oxoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate is CCOC(=O)c1cn(-c2ccc(C(F)(F)F)cc2)cc1CC(N)=O.
What is the InChIKey of ethyl 4-(2-amino-2-oxoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
The InChIKey is IHGURRJTGQNFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3/c1-2-24-15(23)13-9-21(8-10(13)7-14(20)22)12-5-3-11(4-6-12)16(17,18)19/h3-6,8-9H,2,7H2,1H3,(H2,20,22).
What are the key properties of ethyl 4-(2-amino-2-oxoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
ethyl 4-(2-amino-2-oxoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate has a molecular weight of 340.30 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-2-oxoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate is sourced from PubChem (CID 58271061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).