3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-(1H-pyrrol-2-yl)imidazolidin-4-one;2,2,2-trifluoroacetic acid

C19H22F3N3O4 — CID 68734026

IUPAC3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-(1H-pyrrol-2-yl)imidazolidin-4-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CCN2C(=O)CN(C)C2c2ccc[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O2.C2HF3O2/c1-19-12-16(21)20(17(19)15-4-3-10-18-15)11-9-13-5-7-14(22-2)8-6-13;3-2(4,5)1(6)7/h3-8,10,17-18H,9,11-12H2,1-2H3;(H,6,7)
InChIKeyPGXRCWYWAIADIV-UHFFFAOYSA-N
MW413.40 g/mol
LogP2.67
Rot. Bonds5

About 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-(1H-pyrrol-2-yl)imidazolidin-4-one;2,2,2-trifluoroacetic acid

3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-(1H-pyrrol-2-yl)imidazolidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 68734026) has the molecular formula C19H22F3N3O4 and a molecular weight of 413.40 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-(1H-pyrrol-2-yl)imidazolidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-(1H-pyrrol-2-yl)imidazolidin-4-one;2,2,2-trifluoroacetic acid
PubChem CID68734026
Molecular FormulaC19H22F3N3O4
Molecular Weight413.40 g/mol
Exact Mass413.16
IUPAC Name3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-(1H-pyrrol-2-yl)imidazolidin-4-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CCN2C(=O)CN(C)C2c2ccc[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O2.C2HF3O2/c1-19-12-16(21)20(17(19)15-4-3-10-18-15)11-9-13-5-7-14(22-2)8-6-13;3-2(4,5)1(6)7/h3-8,10,17-18H,9,11-12H2,1-2H3;(H,6,7)
InChIKeyPGXRCWYWAIADIV-UHFFFAOYSA-N
XLogP2.67
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-(1H-pyrrol-2-yl)imidazolidin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-(1H-pyrrol-2-yl)imidazolidin-4-one;2,2,2-trifluoroacetic acid (CID 68734026) is 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-(1H-pyrrol-2-yl)imidazolidin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-(1H-pyrrol-2-yl)imidazolidin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-(1H-pyrrol-2-yl)imidazolidin-4-one;2,2,2-trifluoroacetic acid is COc1ccc(CCN2C(=O)CN(C)C2c2ccc[nH]2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-(1H-pyrrol-2-yl)imidazolidin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is PGXRCWYWAIADIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2.C2HF3O2/c1-19-12-16(21)20(17(19)15-4-3-10-18-15)11-9-13-5-7-14(22-2)8-6-13;3-2(4,5)1(6)7/h3-8,10,17-18H,9,11-12H2,1-2H3;(H,6,7).
What are the key properties of 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-(1H-pyrrol-2-yl)imidazolidin-4-one;2,2,2-trifluoroacetic acid?
3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-(1H-pyrrol-2-yl)imidazolidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 413.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-(1H-pyrrol-2-yl)imidazolidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68734026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).