ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrrole-3-carboxylate

C25H25F3N2O3 — CID 45488320

IUPACethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)Nc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C25H25F3N2O3/c1-4-33-24(32)21-15-22(18-10-8-16(2)9-11-18)30(17(21)3)13-12-23(31)29-20-7-5-6-19(14-20)25(26,27)28/h5-11,14-15H,4,12-13H2,1-3H3,(H,29,31)
InChIKeyPVQGICDBCIZGGU-UHFFFAOYSA-N
MW458.48 g/mol
LogP6.00
Rot. Bonds7

About ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrrole-3-carboxylate

ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrrole-3-carboxylate (PubChem CID 45488320) has the molecular formula C25H25F3N2O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrrole-3-carboxylate
PubChem CID45488320
Molecular FormulaC25H25F3N2O3
Molecular Weight458.48 g/mol
Exact Mass458.18
IUPAC Nameethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)Nc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C25H25F3N2O3/c1-4-33-24(32)21-15-22(18-10-8-16(2)9-11-18)30(17(21)3)13-12-23(31)29-20-7-5-6-19(14-20)25(26,27)28/h5-11,14-15H,4,12-13H2,1-3H3,(H,29,31)
InChIKeyPVQGICDBCIZGGU-UHFFFAOYSA-N
XLogP6.00
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrrole-3-carboxylate (CID 45488320) is ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)Nc2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrrole-3-carboxylate?
The InChIKey is PVQGICDBCIZGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O3/c1-4-33-24(32)21-15-22(18-10-8-16(2)9-11-18)30(17(21)3)13-12-23(31)29-20-7-5-6-19(14-20)25(26,27)28/h5-11,14-15H,4,12-13H2,1-3H3,(H,29,31).
What are the key properties of ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrrole-3-carboxylate?
ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrrole-3-carboxylate has a molecular weight of 458.48 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrrole-3-carboxylate is sourced from PubChem (CID 45488320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).