ethyl 3-[2-[1,1,1-trifluoro-3-[(4-methoxyphenyl)methyl-methylamino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate

C21H28F3N3O4 — CID 166516971

IUPACethyl 3-[2-[1,1,1-trifluoro-3-[(4-methoxyphenyl)methyl-methylamino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCCOC(CN(C)Cc1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C21H28F3N3O4/c1-4-30-20(28)19-17(9-10-26-19)25-11-12-31-18(21(22,23)24)14-27(2)13-15-5-7-16(29-3)8-6-15/h5-10,18,25-26H,4,11-14H2,1-3H3
InChIKeyRECHUXLPVMXWHU-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.69
Rot. Bonds12

About ethyl 3-[2-[1,1,1-trifluoro-3-[(4-methoxyphenyl)methyl-methylamino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate

ethyl 3-[2-[1,1,1-trifluoro-3-[(4-methoxyphenyl)methyl-methylamino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate (PubChem CID 166516971) has the molecular formula C21H28F3N3O4 and a molecular weight of 443.47 g/mol. Its IUPAC name is ethyl 3-[2-[1,1,1-trifluoro-3-[(4-methoxyphenyl)methyl-methylamino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[1,1,1-trifluoro-3-[(4-methoxyphenyl)methyl-methylamino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate
PubChem CID166516971
Molecular FormulaC21H28F3N3O4
Molecular Weight443.47 g/mol
Exact Mass443.20
IUPAC Nameethyl 3-[2-[1,1,1-trifluoro-3-[(4-methoxyphenyl)methyl-methylamino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCCOC(CN(C)Cc1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C21H28F3N3O4/c1-4-30-20(28)19-17(9-10-26-19)25-11-12-31-18(21(22,23)24)14-27(2)13-15-5-7-16(29-3)8-6-15/h5-10,18,25-26H,4,11-14H2,1-3H3
InChIKeyRECHUXLPVMXWHU-UHFFFAOYSA-N
XLogP3.69
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[1,1,1-trifluoro-3-[(4-methoxyphenyl)methyl-methylamino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[2-[1,1,1-trifluoro-3-[(4-methoxyphenyl)methyl-methylamino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate (CID 166516971) is ethyl 3-[2-[1,1,1-trifluoro-3-[(4-methoxyphenyl)methyl-methylamino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-[1,1,1-trifluoro-3-[(4-methoxyphenyl)methyl-methylamino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[2-[1,1,1-trifluoro-3-[(4-methoxyphenyl)methyl-methylamino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1NCCOC(CN(C)Cc1ccc(OC)cc1)C(F)(F)F.
What is the InChIKey of ethyl 3-[2-[1,1,1-trifluoro-3-[(4-methoxyphenyl)methyl-methylamino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is RECHUXLPVMXWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O4/c1-4-30-20(28)19-17(9-10-26-19)25-11-12-31-18(21(22,23)24)14-27(2)13-15-5-7-16(29-3)8-6-15/h5-10,18,25-26H,4,11-14H2,1-3H3.
What are the key properties of ethyl 3-[2-[1,1,1-trifluoro-3-[(4-methoxyphenyl)methyl-methylamino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate?
ethyl 3-[2-[1,1,1-trifluoro-3-[(4-methoxyphenyl)methyl-methylamino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate has a molecular weight of 443.47 g/mol, XLogP of 3.69, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[1,1,1-trifluoro-3-[(4-methoxyphenyl)methyl-methylamino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166516971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).