ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(pentylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

C25H34F3N3O6 — CID 10119218

IUPACethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(pentylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCCNC(=O)c1[nH]c(CNc2ccc(OC)cc2)c(C(=O)OCC)c1CC.O=C(O)C(F)(F)F
InChIInChI=1S/C23H33N3O4.C2HF3O2/c1-5-8-9-14-24-22(27)21-18(6-2)20(23(28)30-7-3)19(26-21)15-25-16-10-12-17(29-4)13-11-16;3-2(4,5)1(6)7/h10-13,25-26H,5-9,14-15H2,1-4H3,(H,24,27);(H,6,7)
InChIKeyBOTOEJJCJMOUMX-UHFFFAOYSA-N
MW529.56 g/mol
LogP4.93
Rot. Bonds12

About ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(pentylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(pentylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 10119218) has the molecular formula C25H34F3N3O6 and a molecular weight of 529.56 g/mol. Its IUPAC name is ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(pentylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(pentylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID10119218
Molecular FormulaC25H34F3N3O6
Molecular Weight529.56 g/mol
Exact Mass529.24
IUPAC Nameethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(pentylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCCNC(=O)c1[nH]c(CNc2ccc(OC)cc2)c(C(=O)OCC)c1CC.O=C(O)C(F)(F)F
InChIInChI=1S/C23H33N3O4.C2HF3O2/c1-5-8-9-14-24-22(27)21-18(6-2)20(23(28)30-7-3)19(26-21)15-25-16-10-12-17(29-4)13-11-16;3-2(4,5)1(6)7/h10-13,25-26H,5-9,14-15H2,1-4H3,(H,24,27);(H,6,7)
InChIKeyBOTOEJJCJMOUMX-UHFFFAOYSA-N
XLogP4.93
TPSA129.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(pentylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(pentylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 10119218) is ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(pentylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(pentylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(pentylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is CCCCCNC(=O)c1[nH]c(CNc2ccc(OC)cc2)c(C(=O)OCC)c1CC.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(pentylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is BOTOEJJCJMOUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4.C2HF3O2/c1-5-8-9-14-24-22(27)21-18(6-2)20(23(28)30-7-3)19(26-21)15-25-16-10-12-17(29-4)13-11-16;3-2(4,5)1(6)7/h10-13,25-26H,5-9,14-15H2,1-4H3,(H,24,27);(H,6,7).
What are the key properties of ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(pentylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(pentylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 529.56 g/mol, XLogP of 4.93, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(pentylcarbamoyl)-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10119218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).