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

C22H28F3N3O6 — CID 10117086

IUPACethyl 4-ethyl-5-(ethylcarbamoyl)-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)c1[nH]c(CNc2ccc(OC)cc2)c(C(=O)OCC)c1CC.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O4.C2HF3O2/c1-5-15-17(20(25)27-7-3)16(23-18(15)19(24)21-6-2)12-22-13-8-10-14(26-4)11-9-13;3-2(4,5)1(6)7/h8-11,22-23H,5-7,12H2,1-4H3,(H,21,24);(H,6,7)
InChIKeyAMGORBNNDCITTQ-UHFFFAOYSA-N
MW487.48 g/mol
LogP3.76
Rot. Bonds9

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

ethyl 4-ethyl-5-(ethylcarbamoyl)-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 10117086) has the molecular formula C22H28F3N3O6 and a molecular weight of 487.48 g/mol. Its IUPAC name is ethyl 4-ethyl-5-(ethylcarbamoyl)-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 4-ethyl-5-(ethylcarbamoyl)-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID10117086
Molecular FormulaC22H28F3N3O6
Molecular Weight487.48 g/mol
Exact Mass487.19
IUPAC Nameethyl 4-ethyl-5-(ethylcarbamoyl)-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)c1[nH]c(CNc2ccc(OC)cc2)c(C(=O)OCC)c1CC.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O4.C2HF3O2/c1-5-15-17(20(25)27-7-3)16(23-18(15)19(24)21-6-2)12-22-13-8-10-14(26-4)11-9-13;3-2(4,5)1(6)7/h8-11,22-23H,5-7,12H2,1-4H3,(H,21,24);(H,6,7)
InChIKeyAMGORBNNDCITTQ-UHFFFAOYSA-N
XLogP3.76
TPSA129.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-5-(ethylcarbamoyl)-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 4-ethyl-5-(ethylcarbamoyl)-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 10117086) is ethyl 4-ethyl-5-(ethylcarbamoyl)-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 4-ethyl-5-(ethylcarbamoyl)-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 4-ethyl-5-(ethylcarbamoyl)-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is CCNC(=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-5-(ethylcarbamoyl)-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is AMGORBNNDCITTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4.C2HF3O2/c1-5-15-17(20(25)27-7-3)16(23-18(15)19(24)21-6-2)12-22-13-8-10-14(26-4)11-9-13;3-2(4,5)1(6)7/h8-11,22-23H,5-7,12H2,1-4H3,(H,21,24);(H,6,7).
What are the key properties of ethyl 4-ethyl-5-(ethylcarbamoyl)-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 4-ethyl-5-(ethylcarbamoyl)-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 487.48 g/mol, XLogP of 3.76, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-5-(ethylcarbamoyl)-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10117086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).