ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-phenylpyrrole-3-carboxylate

C22H17F6NO2 — CID 2740823

IUPACethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1
InChIInChI=1S/C22H17F6NO2/c1-3-31-20(30)18-9-13(2)29(19(18)14-7-5-4-6-8-14)17-11-15(21(23,24)25)10-16(12-17)22(26,27)28/h4-12H,3H2,1-2H3
InChIKeyGUQYLPMGODNVAA-UHFFFAOYSA-N
MW441.37 g/mol
LogP6.67
Rot. Bonds4

About ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-phenylpyrrole-3-carboxylate

ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-phenylpyrrole-3-carboxylate (PubChem CID 2740823) has the molecular formula C22H17F6NO2 and a molecular weight of 441.37 g/mol. Its IUPAC name is ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-phenylpyrrole-3-carboxylate
PubChem CID2740823
Molecular FormulaC22H17F6NO2
Molecular Weight441.37 g/mol
Exact Mass441.12
IUPAC Nameethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1
InChIInChI=1S/C22H17F6NO2/c1-3-31-20(30)18-9-13(2)29(19(18)14-7-5-4-6-8-14)17-11-15(21(23,24)25)10-16(12-17)22(26,27)28/h4-12H,3H2,1-2H3
InChIKeyGUQYLPMGODNVAA-UHFFFAOYSA-N
XLogP6.67
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.37
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-phenylpyrrole-3-carboxylate (CID 2740823) is ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1.
What is the InChIKey of ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-phenylpyrrole-3-carboxylate?
The InChIKey is GUQYLPMGODNVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6NO2/c1-3-31-20(30)18-9-13(2)29(19(18)14-7-5-4-6-8-14)17-11-15(21(23,24)25)10-16(12-17)22(26,27)28/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-phenylpyrrole-3-carboxylate?
ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-phenylpyrrole-3-carboxylate has a molecular weight of 441.37 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 2740823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).